introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a hydrochloride obtained by combining daclatasvir with two molar equivalents of hydrochloric acid. It is a potent inhibitor of nonstructural protein 5A and is used for treatment of hepatitis C. It has a role as an antiviral drug and a nonstructural protein 5A inhibitor. It contains a daclatasvir(2+).
IUPAC name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;dihydrochloride
SMILES: COC(O)=N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](N=C(O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C.Cl.Cl
SELFIES: [C][O][C][Branch1][C][O][=N][C@H1][Branch2][#Branch1][Ring2][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=N][C][=C][Branch2][Branch1][=C][C][=C][C][=C][Branch2][Branch1][C][C][=C][C][=C][Branch2][Ring2][=Branch1][C][=C][N][=C][Branch2][Ring1][O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][Branch1][Branch2][N][=C][Branch1][C][O][O][C][C][Branch1][C][C][C][NH1][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][O][C][=C][Ring2][Ring1][P][NH1][Ring2][Ring2][=Branch1][C][Branch1][C][C][C].[Cl].[Cl]
InChI: InChI=1S/C40H50N8O6.2ClH/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6;;/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52);2*1H/t31-,32-,33-,34-;;/m0../s1
Topological polar surface area: 175.0
The molecule is a cytochalasan alkaloid found in Chaetomium globosum. It has a role as an antineoplastic agent and a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles, a macrocycle and a secondary alpha-hydroxy ketone.
IUPAC name: (1S,3E,6R,7E,9S,11E,13S,16S,17R,18S)-6-hydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,14-tetraene-2,5,20-trione
SMILES: CC1=C[C@@H]2/C=C/C[C@H](C)/C=C(\C)[C@@H](O)C(=O)/C=C/C(=O)[C@]23C(O)=N[C@@H](Cc2c[nH]c4ccccc24)[C@@H]3[C@@H]1C
SELFIES: [C][C][=C][C@@H1][/C][=C][/C][C@H1][Branch1][C][C][/C][=C][Branch1][C][\C][C@@H1][Branch1][C][O][C][=Branch1][C][=O][/C][=C][/C][=Branch1][C][=O][C@][Ring2][Ring1][C][C][Branch1][C][O][=N][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@@H1][Ring1][S][C@@H1][Ring2][Ring2][Ring2][C]
InChI: InChI=1S/C32H36N2O4/c1-18-8-7-9-23-15-19(2)21(4)29-26(16-22-17-33-25-11-6-5-10-24(22)25)34-31(38)32(23,29)28(36)13-12-27(35)30(37)20(3)14-18/h5-7,9-15,17-18,21,23,26,29-30,33,37H,8,16H2,1-4H3,(H,34,38)/b9-7+,13-12+,20-14+/t18-,21+,23-,26-,29-,30+,32+/m0/s1
Topological polar surface area: 99.3
XLogP: 4.3
The molecule is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 7Z-octadecenoyl respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid.
IUPAC name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (Z)-octadec-7-enoate
SMILES: CCCCCCCCCC/C=C\CCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN
SELFIES: [C][C][C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N]
InChI: InChI=1S/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h20,22,37H,3-19,21,23-36,40H2,1-2H3,(H,43,44)/b22-20-/t37-/m1/s1
Topological polar surface area: 134.0
XLogP: 10.4
The molecule is a member of the class of chalcones isolated from Tephrosia purpurea and has been shown to exhibit antineoplastic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a member of chalcones, a member of phenols, a secondary alcohol, a cyclic ether and an organic heterotricyclic compound.
IUPAC name: (E)-1-[(1S,3aR,8bS)-1,8-dihydroxy-2,2-dimethyl-3a,8b-dihydro-1H-furo[2,3-b][1]benzofuran-7-yl]-3-phenylprop-2-en-1-one
SMILES: CC1(C)O[C@H]2Oc3ccc(C(=O)/C=C/c4ccccc4)c(O)c3[C@H]2[C@@H]1O
SELFIES: [C][C][Branch1][C][C][O][C@H1][O][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=C][Ring1][P][C@H1][Ring2][Ring1][Ring2][C@@H1][Ring2][Ring1][Branch2][O]
InChI: InChI=1S/C21H20O5/c1-21(2)19(24)17-16-15(25-20(17)26-21)11-9-13(18(16)23)14(22)10-8-12-6-4-3-5-7-12/h3-11,17,19-20,23-24H,1-2H3/b10-8+/t17-,19-,20+/m0/s1
Topological polar surface area: 76.0
XLogP: 3.5
The molecule is a dipeptide obtained by formal condensation of the carboxy group of L-glutamic acid with the amino group of L-glutamine. It derives from a L-glutamic acid and a L-glutamine.
IUPAC name: (4S)-4-amino-5-[[(1S)-4-amino-1-carboxy-4-oxobutyl]amino]-5-oxopentanoic acid
SMILES: N=C(O)CC[C@H](N=C(O)[C@@H](N)CCC(=O)O)C(=O)O
SELFIES: [N][=C][Branch1][C][O][C][C][C@H1][Branch1][P][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H17N3O6/c11-5(1-4-8(15)16)9(17)13-6(10(18)19)2-3-7(12)14/h5-6H,1-4,11H2,(H2,12,14)(H,13,17)(H,15,16)(H,18,19)/t5-,6-/m0/s1
Topological polar surface area: 173.0
XLogP: -5.8
The molecule is a cardenolide glycoside in which the parent structure gitoxigenin is glycosylated at the 3beta-hydroxy group by beta-D-digitalose. It derives from a gitoxigenin.
IUPAC name: 3-[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
SMILES: CO[C@H]1[C@@H](O)[C@@H](C)O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)[C@@H](O)C[C@]43O)C2)[C@@H]1O
SELFIES: [C][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][O][C@@H1][Branch2][Branch1][Branch1][O][C@H1][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][Branch1][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch1][O][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C@@H1][Branch1][C][O][C][C@][Ring1][P][Ring1][=N][O][C][Ring2][Ring1][O][C@@H1][Ring2][Ring2][Ring2][O]
InChI: InChI=1S/C30H46O9/c1-15-24(33)26(36-4)25(34)27(38-15)39-18-7-9-28(2)17(12-18)5-6-20-19(28)8-10-29(3)23(16-11-22(32)37-14-16)21(31)13-30(20,29)35/h11,15,17-21,23-27,31,33-35H,5-10,12-14H2,1-4H3/t15-,17-,18+,19+,20-,21+,23+,24+,25-,26+,27+,28+,29-,30+/m1/s1
Topological polar surface area: 135.0
XLogP: 1.3
The molecule is a glycosylxylose consisting of a beta-D-glucopyranose residue and a D-xylopyranose residue joined in sequence by a (1->5) glycosidic bond. It derives from a beta-D-glucose and a D-xylofuranose.
IUPAC name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3R,4R)-3,4,5-trihydroxyoxolan-2-yl]methoxy]oxane-3,4,5-triol
SMILES: OC[C@H]1O[C@@H](OC[C@H]2OC(O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch1][P][O][C][C@H1][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch1][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][C][O]
InChI: InChI=1S/C11H20O10/c12-1-3-5(13)7(15)9(17)11(21-3)19-2-4-6(14)8(16)10(18)20-4/h3-18H,1-2H2/t3-,4-,5-,6+,7+,8-,9-,10?,11-/m1/s1
Topological polar surface area: 169.0
XLogP: -4.1
The molecule is a member of the class of 2-nitroanisoles that is anisole in which one of the hydrogens ortho to the methoxy group is replaced by a nitro group. It has a role as a carcinogenic agent.
IUPAC name: 1-methoxy-2-nitrobenzene
SMILES: COc1ccccc1[N+](=O)[O-]
SELFIES: [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1]
InChI: InChI=1S/C7H7NO3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3
Topological polar surface area: 55.0
XLogP: 1.7
The molecule is a carotenol, the structure of which is (6'R)-beta,epsilon-carotene hydroxy-substituted at C-3' with R-stereochemistry. It derives from a hydride of a (6'R)-beta,epsilon-carotene.
IUPAC name: (1R,4R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-ol
SMILES: CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
SELFIES: [C][C][=C][C@H1][Branch1][C][O][C][C][Branch1][C][C][Branch1][C][C][C@H1][Ring1][=Branch2][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][C][C][C][C][C][Ring1][#Branch1][Branch1][C][C][C]
InChI: InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-21,23-26,28,36,38,41H,15,22,27,29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-,38-/m0/s1
Topological polar surface area: 20.2
XLogP: 12.3
The molecule is an organoarsonic acid salt and an organic sodium salt. It has a role as an antisyphilitic drug. It contains an arsanilate(1-).
IUPAC name: sodium;(4-aminophenyl)-hydroxyarsinate
SMILES: Nc1ccc([As](=O)([O-])O)cc1.[Na+]
SELFIES: [N][C][=C][C][=C][Branch1][=Branch2][As][=Branch1][C][=O][Branch1][C][O-1][O][C][=C][Ring1][#Branch2].[Na+1]
InChI: InChI=1S/C6H8AsNO3.Na/c8-6-3-1-5(2-4-6)7(9,10)11;/h1-4H,8H2,(H2,9,10,11);/q;+1/p-1
Topological polar surface area: 86.4
The molecule is a hydrogen butenedioate obtained by deprotonation of one of the carboxy groups of fumaric acid. It has a role as a fundamental metabolite. It is a conjugate base of a fumaric acid. It is a conjugate acid of a fumarate(2-).
IUPAC name: (E)-4-hydroxy-4-oxobut-2-enoate
SMILES: O=C([O-])/C=C/C(=O)O
SELFIES: [O][=C][Branch1][C][O-1][/C][=C][/C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-1/b2-1+
Topological polar surface area: 77.4
XLogP: 0.3
The molecule is an octuply-charged cyclic tetrapyrrole anion arising from global deprotonation of the carboxy groups of sirohydrochlorin; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite and a cofactor. It is a conjugate base of a sirohydrochlorin.
IUPAC name: 3-[(2S,3S,7S,8S)-7,13,17-tris(2-carboxylatoethyl)-3,8,12,18-tetrakis(carboxylatomethyl)-3,8-dimethyl-2,7,23,24-tetrahydroporphyrin-2-yl]propanoate
SMILES: C[C@@]1(CC(=O)[O-])c2cc3nc(cc4[nH]c(cc5[nH]c(cc(n2)[C@H]1CCC(=O)[O-])c(CC(=O)[O-])c5CCC(=O)[O-])c(CCC(=O)[O-])c4CC(=O)[O-])[C@@](C)(CC(=O)[O-])[C@@H]3CCC(=O)[O-]
SELFIES: [C][C@@][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=C][C][=N][C][=Branch2][=Branch1][=Branch2][=C][C][NH1][C][Branch2][Ring2][=C][C][=C][NH1][C][=Branch2][Ring1][Ring1][=C][C][=Branch1][Ring2][=N][Ring1][S][C@H1][Ring2][Ring1][=Branch1][C][C][C][=Branch1][C][=O][O-1][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][=C][Ring2][Ring1][C][C][C][C][=Branch1][C][=O][O-1][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Ring2][Ring2][C][C][C][=Branch1][C][=O][O-1][C@@][Branch1][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C@@H1][Ring2][Ring2][P][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C42H46N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h13-16,23-24,43-44H,3-12,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/p-8/t23-,24-,41+,42+/m1/s1
Topological polar surface area: 378.0
XLogP: 6.1
The molecule is an N-acylglycine in which the acyl group is specified as 4-methylbenzoyl. It has a role as a metabolite.
IUPAC name: 2-[(4-methylbenzoyl)amino]acetic acid
SMILES: Cc1ccc(C(=O)NCC(=O)O)cc1
SELFIES: [C][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][=C][Ring1][=N]
InChI: InChI=1S/C10H11NO3/c1-7-2-4-8(5-3-7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13)
Topological polar surface area: 66.4
XLogP: 1.7
The molecule is a beta-glucoside having 4-hydroxyphenoxy residue as the anomeric substituent and a [(2E)-3-(1,4-dihydroxy-6-oxocyclohex-2-en-1-yl)prop-2-enoyl]oxy residue at position 6. Isolated from Grevillea, it exhibits antimalarial activity. It has a role as a metabolite and an antimalarial. It is an enoate ester, a member of phenols, a monosaccharide derivative, a beta-D-glucoside and a tertiary alpha-hydroxy ketone.
IUPAC name: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl (E)-3-(1,4-dihydroxy-6-oxocyclohex-2-en-1-yl)prop-2-enoate
SMILES: O=C(/C=C/C1(O)C=CC(O)CC1=O)OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][=C][Branch2][Ring1][C][/C][=C][/C][Branch1][C][O][C][=C][C][Branch1][C][O][C][C][Ring1][Branch2][=O][O][C][C@H1][O][C@@H1][Branch1][=N][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][S][O]
InChI: InChI=1S/C21H24O11/c22-11-1-3-13(4-2-11)31-20-19(28)18(27)17(26)14(32-20)10-30-16(25)6-8-21(29)7-5-12(23)9-15(21)24/h1-8,12,14,17-20,22-23,26-29H,9-10H2/b8-6+/t12?,14-,17-,18+,19-,20-,21?/m1/s1
Topological polar surface area: 183.0
XLogP: -1.4
The molecule is a triterpenoid that is the ethyl ester of lansiolic acid. It has been isolated from the twigs of Lansium domesticum. It has a role as a metabolite, an antibacterial agent and a plant metabolite. It is a triterpenoid, a secondary alcohol and an ethyl ester. It derives from a lansiolic acid.
IUPAC name: ethyl 3-[(1S,2S,6S)-2-[2-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-1,3-dimethyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]propanoate
SMILES: C=C(C)[C@@H]1CC=C(C)[C@H](CC[C@H]2C(=C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@]23C)[C@@]1(C)CCC(=O)OCC
SELFIES: [C][=C][Branch1][C][C][C@@H1][C][C][=C][Branch1][C][C][C@H1][Branch2][Ring1][=C][C][C][C@H1][C][=Branch1][C][=C][C][C][C@H1][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][=C][Ring1][=Branch2][C][C@@][Ring2][Ring1][Branch2][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C][C]
InChI: InChI=1S/C32H52O3/c1-10-35-29(34)18-20-31(8)24(21(2)3)13-11-22(4)25(31)14-15-26-23(5)12-16-27-30(6,7)28(33)17-19-32(26,27)9/h11,24-28,33H,2,5,10,12-20H2,1,3-4,6-9H3/t24-,25-,26-,27-,28-,31-,32+/m0/s1
Topological polar surface area: 46.5
XLogP: 8.0
The molecule is an amino sugar that is 4,6-dideoxy-D-galactose substituted at position 4 by an acetamido group. It is an amino sugar and a dideoxyhexose derivative. It derives from a D-galactopyranose.
IUPAC name: N-[(2R,3R,4S,5R)-4,5,6-trihydroxy-2-methyloxan-3-yl]acetamide
SMILES: CC(O)=N[C@@H]1[C@H](O)[C@@H](O)C(O)O[C@@H]1C
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C]
InChI: InChI=1S/C8H15NO5/c1-3-5(9-4(2)10)6(11)7(12)8(13)14-3/h3,5-8,11-13H,1-2H3,(H,9,10)/t3-,5+,6+,7-,8?/m1/s1
Topological polar surface area: 99.0
XLogP: -2.1
The molecule is a monocarboxylic acid anion that is the conjugate base of neopentalenolactone D, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a neopentalenolactone D.
IUPAC name: (1S,4aR,6aS,9aR)-1,8,8-trimethyl-3-oxo-1,4,4a,6a,7,9-hexahydropentaleno[6a,1-c]pyran-5-carboxylate
SMILES: C[C@@H]1OC(=O)C[C@H]2C(C(=O)[O-])=C[C@@H]3CC(C)(C)C[C@]312
SELFIES: [C][C@@H1][O][C][=Branch1][C][=O][C][C@H1][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C@@H1][C][C][Branch1][C][C][Branch1][C][C][C][C@][Ring1][#Branch1][Ring2][Ring1][C][Ring1][=N]
InChI: InChI=1S/C15H20O4/c1-8-15-7-14(2,3)6-9(15)4-10(13(17)18)11(15)5-12(16)19-8/h4,8-9,11H,5-7H2,1-3H3,(H,17,18)/p-1/t8-,9+,11-,15+/m0/s1
Topological polar surface area: 66.4
XLogP: 2.9
The molecule is a diterpene alkaloid with formula C24H39NO6, originally isolated from Aconitum forrestii. It has a role as a plant metabolite. It is a bridged compound, an organic heteropolycyclic compound, a polyether, a secondary alcohol, a tertiary alcohol, a tertiary amino compound, a triol and a diterpene alkaloid. It derives from a hydride of an aconitane.
IUPAC name: (1S,2R,3R,4S,5S,6S,8R,9R,13S,16S,17R,18R)-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,18-triol
SMILES: CCN1C[C@]2(COC)CC[C@H](OC)[C@]34C1[C@H]([C@H](O)[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2O
SELFIES: [C][C][N][C][C@][Branch1][Ring2][C][O][C][C][C][C@H1][Branch1][Ring1][O][C][C@][C][Ring1][=N][C@H1][Branch1][#Branch2][C@H1][Branch1][C][O][C@H1][Ring1][#C][Ring1][=Branch1][C@@][Branch1][C][O][C][C@H1][Branch1][Ring1][O][C][C@H1][C][C@@H1][Ring1][#C][C@@H1][Ring1][#Branch2][C@H1][Ring1][Branch1][O]
InChI: InChI=1S/C24H39NO6/c1-5-25-10-22(11-29-2)7-6-15(31-4)24-13-8-12-14(30-3)9-23(28,16(13)18(12)26)17(21(24)25)19(27)20(22)24/h12-21,26-28H,5-11H2,1-4H3/t12-,13-,14+,15+,16-,17+,18+,19+,20-,21?,22+,23-,24+/m1/s1
Topological polar surface area: 91.6
XLogP: -0.1
The molecule is a heme. It has a role as a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a mouse metabolite and a cofactor.
IUPAC name: 3-[18-(2-carboxyethyl)-7-ethenyl-12-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+)
SMILES: C=CC1=C(C)c2cc3[nH]c(cc4[n-]c(cc5nc(cc1n2)C(C)=C5CCC(=O)O)c(CCC(=O)[O-])c4C)c(C)c3C(O)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C.[Fe+2]
SELFIES: [C][=C][C][=C][Branch1][C][C][C][=C][C][NH1][C][Branch2][Branch1][Ring1][C][=C][N-1][C][=Branch2][Ring1][=N][=C][C][=N][C][=Branch1][=Branch2][=C][C][Ring2][Ring1][C][=N][Ring1][S][C][Branch1][C][C][=C][Ring1][=Branch2][C][C][C][=Branch1][C][=O][O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][=C][Ring2][Ring1][=Branch2][C][=C][Branch1][C][C][C][=Ring2][Ring1][P][C][Branch1][C][O][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][C][=C][Branch1][C][C][C].[Fe+2]
InChI: InChI=1S/C49H60N4O5.Fe/c1-10-35-31(6)40-26-45-49(46(54)19-13-18-30(5)17-12-16-29(4)15-11-14-28(2)3)34(9)41(53-45)24-38-32(7)36(20-22-47(55)56)43(51-38)27-44-37(21-23-48(57)58)33(8)39(52-44)25-42(35)50-40;/h10,14,16,18,24-27,46,54H,1,11-13,15,17,19-23H2,2-9H3,(H4,50,51,52,53,55,56,57,58);/q;+2/p-2/b29-16+,30-18+,38-24?,39-25?,40-26?,41-24?,42-25?,43-27?,44-27?,45-26?;
Topological polar surface area: 122.0
The molecule is an iron coordination entity consisting of two cyano and one carbonyl group coordinated to a central iron atom. It is a metal carbonyl and an iron coordination entity.
SMILES: [C-]#N.[C-]#N.[C-]#[O+].[Fe]
SELFIES: [C-1][#N].[C-1][#N].[C-1][#O+1].[Fe]
InChI: InChI=1S/2CN.CO.Fe/c3*1-2;/q2*-1;;
Topological polar surface area: 64.599
The molecule is a very long-chain omega-6 fatty acid that is octacosanoic acid having four double bonds located at positions 13, 16, 19, 22 (the 13Z,16Z,19Z,22Z-isomer). It is an omega-6 fatty acid and an octacosatetraenoic acid. It is a conjugate acid of a (13Z,16Z,19Z,22Z)-octacosatetraenoate.
IUPAC name: (13Z,16Z,19Z,22Z)-octacosa-13,16,19,22-tetraenoic acid
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCC(=O)O
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C28H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-27H2,1H3,(H,29,30)/b7-6-,10-9-,13-12-,16-15-
Topological polar surface area: 37.3
XLogP: 9.9
The molecule is the aromatic diazonium ion that is diazotised 2-aminobenzenesulfonic acid. It has a role as a hapten. It derives from a benzenesulfonate.
IUPAC name: 2-diazoniobenzenesulfonate
SMILES: N#[N+]c1ccccc1S(=O)(=O)[O-]
SELFIES: [N][#N+1][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O-1]
InChI: InChI=1S/C6H4N2O3S/c7-8-5-3-1-2-4-6(5)12(9,10)11/h1-4H
Topological polar surface area: 93.7
XLogP: 1.2
The molecule is a benzoic acid derivative carrying 3-, 4- and 5-methoxy substituents. It has a role as a plant metabolite. It is a member of benzoic acids and a member of methoxybenzenes. It derives from a benzoic acid. It is a conjugate acid of a 3,4,5-trimethoxybenzoate.
IUPAC name: 3,4,5-trimethoxybenzoic acid
SMILES: COc1cc(C(=O)O)cc(OC)c1OC
SELFIES: [C][O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][Branch1][Ring1][O][C][=C][Ring1][O][O][C]
InChI: InChI=1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12)
Topological polar surface area: 65.0
XLogP: 1.4
The molecule is an organosulfate oxoanion arising from deprotonation of the sulfo and carboxy groups of (S)-2-O-sulfolactic acid. It is a monocarboxylic acid anion and an organosulfate oxoanion. It is a conjugate base of a (S)-2-O-sulfolactic acid.
IUPAC name: (2S)-2-sulfonatooxypropanoate
SMILES: C[C@H](OS(=O)(=O)[O-])C(=O)[O-]
SELFIES: [C][C@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C3H6O6S/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H,6,7,8)/p-2/t2-/m0/s1
Topological polar surface area: 115.0
XLogP: -0.3
The molecule is an undecenoic acid having its double bond in the 10-position. It is derived from castor oil and is used for the treatment of skin problems. It has a role as a plant metabolite and an antifungal drug. It is a conjugate acid of a 10-undecenoate.
IUPAC name: undec-10-enoic acid
SMILES: C=CCCCCCCCCC(=O)O
SELFIES: [C][=C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2H,1,3-10H2,(H,12,13)
Topological polar surface area: 37.3
XLogP: 3.9
The molecule is an amino trisaccharide consisting of alpha-L-fucose, beta-D-galactose and N-acetyl-D-glucosamine residues joined by sequential (1->2)- and (1->3)-linkages. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.
IUPAC name: N-[(3R,4R,5S,6R)-4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C][Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C20H35NO15/c1-5-10(25)13(28)15(30)19(32-5)36-17-14(29)11(26)7(3-22)34-20(17)35-16-9(21-6(2)24)18(31)33-8(4-23)12(16)27/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/t5-,7+,8+,9+,10+,11-,12+,13+,14-,15-,16+,17+,18?,19-,20-/m0/s1
Topological polar surface area: 257.0
XLogP: -5.3
The molecule is a linear amino trisaccharide consisting of alpha-KDN, beta-D-galactose and N-acetyl-D-glucosamine residues linked sequentially (2->6) and (1->4). It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.
IUPAC name: (2R,4S,5R,6R)-2-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILES: CC(O)=N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@]3(C(=O)O)C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C][Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Branch1][Branch2][O][C@@H1][O][C@H1][Branch2][Ring2][Ring2][C][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][Ring1][P][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][O][O][C@@H1][Ring2][Ring2][=Branch1][O]
InChI: InChI=1S/C23H39NO19/c1-6(27)24-11-15(33)18(9(4-26)40-20(11)36)42-21-17(35)16(34)14(32)10(41-21)5-39-23(22(37)38)2-7(28)12(30)19(43-23)13(31)8(29)3-25/h7-21,25-26,28-36H,2-5H2,1H3,(H,24,27)(H,37,38)/t7-,8+,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+,19+,20?,21-,23+/m0/s1
Topological polar surface area: 335.0
XLogP: -7.8