introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a (1->4)-beta-D-glucan compound formed by nitrating cellulose through exposure to nitric acid or another powerful nitrating agent. It has a role as a tissue adhesive and an explosive. It derives from a (1->4)-beta-D-glucan.
IUPAC name: [(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-4,5-dinitrooxy-2-(nitrooxymethyl)-6-[(2R,3R,4S,5R,6S)-4,5,6-trinitrooxy-2-(nitrooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,5-dinitrooxy-6-(nitrooxymethyl)oxan-4-yl] nitrate
SMILES: O=[N+]([O-])OC[C@H]1O[C@@H](O[C@H]2[C@H](O[N+](=O)[O-])[C@@H](O[N+](=O)[O-])[C@H](O[N+](=O)[O-])O[C@@H]2CO[N+](=O)[O-])[C@H](O[N+](=O)[O-])[C@@H](O[N+](=O)[O-])[C@@H]1O[C@@H]1O[C@H](CO[N+](=O)[O-])[C@@H](O[N+](=O)[O-])[C@H](O[N+](=O)[O-])[C@H]1O[N+](=O)[O-]
SELFIES: [O][=N+1][Branch1][C][O-1][O][C][C@H1][O][C@@H1][Branch2][Ring2][#Branch2][O][C@H1][C@H1][Branch1][#Branch1][O][N+1][=Branch1][C][=O][O-1][C@@H1][Branch1][#Branch1][O][N+1][=Branch1][C][=O][O-1][C@H1][Branch1][#Branch1][O][N+1][=Branch1][C][=O][O-1][O][C@@H1][Ring2][Ring1][C][C][O][N+1][=Branch1][C][=O][O-1][C@H1][Branch1][#Branch1][O][N+1][=Branch1][C][=O][O-1][C@@H1][Branch1][#Branch1][O][N+1][=Branch1][C][=O][O-1][C@@H1][Ring2][Ring2][=Branch1][O][C@@H1][O][C@H1][Branch1][Branch2][C][O][N+1][=Branch1][C][=O][O-1][C@@H1][Branch1][#Branch1][O][N+1][=Branch1][C][=O][O-1][C@H1][Branch1][#Branch1][O][N+1][=Branch1][C][=O][O-1][C@H1][Ring2][Ring1][Ring1][O][N+1][=Branch1][C][=O][O-1]
InChI: InChI=1S/C18H21N11O38/c30-19(31)52-1-4-7(58-17-14(65-27(46)47)12(63-25(42)43)9(60-22(36)37)6(56-17)3-54-21(34)35)10(61-23(38)39)13(64-26(44)45)16(55-4)59-8-5(2-53-20(32)33)57-18(67-29(50)51)15(66-28(48)49)11(8)62-24(40)41/h4-18H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13-,14-,15-,16+,17+,18+/m1/s1
Topological polar surface area: 652.0
XLogP: 3.1
The molecule is an amino tetrasaccharide consisting of three alpha-L-fucosyl residues and an N-acetyl beta-D-glcosamine joined in a linear sequence by two (1->2)- and one (1->3)-linkages, respectively. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
IUPAC name: N-[(2R,3R,4R,5S,6R)-4-[(2S,3S,4R,5S,6S)-3-[(2S,3S,4R,5S,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](CO)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch2][Branch1][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][C@@H1][O][C@@H1][Branch1][C][C][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][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][Ring2][Branch2][O]
InChI: InChI=1S/C26H45NO18/c1-6-12(30)16(34)19(37)24(39-6)44-21-17(35)13(31)8(3)41-26(21)45-22-18(36)14(32)7(2)40-25(22)43-20-11(27-9(4)29)23(38)42-10(5-28)15(20)33/h6-8,10-26,28,30-38H,5H2,1-4H3,(H,27,29)/t6-,7-,8-,10+,11+,12+,13+,14+,15+,16+,17+,18+,19-,20+,21-,22-,23+,24-,25-,26-/m0/s1
Topological polar surface area: 296.0
XLogP: -5.9
The molecule is a nucleotide conjugate consisting of CDP joined at the 1-position of valienol via a diphosphate linkage. It has a role as a bacterial xenobiotic metabolite. It is a nucleotide conjugate and a cyclitol phosphate. It derives from a GDP. It is a conjugate acid of a GDP-valienol(2-).
IUPAC name: [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(1S,4R,5S,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl] hydrogen phosphate
SMILES: N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]4C=C(CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O)c2[nH]1
SELFIES: [N][=C][N][=C][Branch1][C][O][C][N][=C][N][Branch2][Branch1][Branch1][C@@H1][O][C@H1][Branch2][Ring2][=Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][C][=C][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][O][O][C][=Ring2][Ring1][P][NH1][Ring2][Ring2][=Branch1]
InChI: InChI=1S/C17H25N5O15P2/c18-17-20-14-8(15(29)21-17)19-4-22(14)16-13(28)11(26)7(35-16)3-34-38(30,31)37-39(32,33)36-6-1-5(2-23)9(24)12(27)10(6)25/h1,4,6-7,9-13,16,23-28H,2-3H2,(H,30,31)(H,32,33)(H3,18,20,21,29)/t6-,7+,9+,10-,11+,12-,13+,16+/m0/s1
Topological polar surface area: 318.0
XLogP: -6.5
The molecule is a 4-oxohex-2-enedioate that is the conjugate base of maleylacetic acid. It is a conjugate base of a maleylacetic acid.
IUPAC name: (Z)-4-oxohex-2-enedioate
SMILES: O=C([O-])/C=C\C(=O)CC(=O)[O-]
SELFIES: [O][=C][Branch1][C][O-1][/C][=C][\C][=Branch1][C][=O][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)/p-2/b2-1-
Topological polar surface area: 97.3
XLogP: 0.7
The molecule is the monohydrate of calcium acetate. It has a role as a chelator. It contains a calcium acetate.
IUPAC name: calcium;diacetate;hydrate
SMILES: CC(=O)[O-].CC(=O)[O-].O.[Ca+2]
SELFIES: [C][C][=Branch1][C][=O][O-1].[C][C][=Branch1][C][=O][O-1].[O].[Ca+2]
InChI: InChI=1S/2C2H4O2.Ca.H2O/c2*1-2(3)4;;/h2*1H3,(H,3,4);;1H2/q;;+2;/p-2
Topological polar surface area: 81.3
The molecule is a member of the class of depsidones that is 3,4-dihydro-2H,11H-chromeno[6,7-b][1,4]benzodioxepine substituted by hydroxy groups at positions 8 and 13, methyl groups at positions 2, 2, 5 and 10, oxo groups at positions 4 and 11 and a formyl group at position 7. Isolated from Chaetomium brasiliense, it exhibits cytotoxic activity. It has a role as an antineoplastic agent and a Chaetomium metabolite. It is an aldehyde, a member of depsidones, an organic heterotetracyclic compound and a polyphenol.
IUPAC name: 8,13-dihydroxy-2,2,5,10-tetramethyl-4,11-dioxo-3H-chromeno[6,7-b][1,4]benzodioxepine-7-carbaldehyde
SMILES: Cc1cc(O)c(C=O)c2c1C(=O)Oc1c(O)c3c(c(C)c1O2)C(=O)CC(C)(C)O3
SELFIES: [C][C][=C][C][Branch1][C][O][=C][Branch1][Ring1][C][=O][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][O][C][=C][Branch1][C][O][C][=C][Branch1][O][C][Branch1][C][C][=C][Ring1][Branch2][O][Ring1][=C][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=N]
InChI: InChI=1S/C21H18O8/c1-8-5-11(23)10(7-22)17-13(8)20(26)28-19-15(25)18-14(9(2)16(19)27-17)12(24)6-21(3,4)29-18/h5,7,23,25H,6H2,1-4H3
Topological polar surface area: 119.0
XLogP: 3.0
The molecule is an organic heterotricyclic compound and tetramic acid derivative originally isolated from an unidentified oligosporic actinomycete strain (no. E864-861) and found to be active against both Gram-positive and Gram-negative anaerobic bacteria as well as some aerobic bacteria such as Streptococci. The methyl ester of nocamycin E. It has a role as an antibacterial agent and a bacterial metabolite. It is a spiroketal, a methyl ester, a gamma-lactam, an organic heterotricyclic compound, an olefinic compound, an enol and a member of tetramic acids. It derives from a nocamycin E. It is a conjugate acid of a nocamycin I(1-).
IUPAC name: methyl (1S,2S,3R,5S,8S,9R,10R)-10-[(2R,3E,5E,7E)-7-(2,4-dioxopyrrolidin-3-ylidene)-7-hydroxy-4-methylhepta-3,5-dien-2-yl]-3,5,9-trimethyl-7-oxo-4,11,12-trioxatricyclo[6.3.1.01,5]dodecane-2-carboxylate
SMILES: COC(=O)[C@H]1[C@@H](C)O[C@@]2(C)CC(=O)[C@H]3O[C@@]12O[C@H]([C@H](C)/C=C(C)/C=C/C(O)=C1/C(=O)CN=C1O)[C@H]3C
SELFIES: [C][O][C][=Branch1][C][=O][C@H1][C@@H1][Branch1][C][C][O][C@@][Branch1][C][C][C][C][=Branch1][C][=O][C@H1][O][C@@][Ring1][N][Ring1][Branch2][O][C@H1][Branch2][Ring1][O][C@H1][Branch1][C][C][/C][=C][Branch1][C][C][/C][=C][/C][Branch1][C][O][=C][/C][=Branch1][C][=O][C][N][=C][Ring1][=Branch1][O][C@H1][Ring2][Ring1][=Branch1][C]
InChI: InChI=1S/C26H33NO9/c1-12(7-8-16(28)19-18(30)11-27-23(19)31)9-13(2)21-14(3)22-17(29)10-25(5)26(35-21,36-22)20(15(4)34-25)24(32)33-6/h7-9,13-15,20-22,28H,10-11H2,1-6H3,(H,27,31)/b8-7+,12-9+,19-16+/t13-,14-,15-,20-,21-,22+,25+,26+/m1/s1
Topological polar surface area: 138.0
XLogP: 2.4
The molecule is the penta-anion resulting from the removal of protons from each of the sulfonic acid groups of colistimethate B. It is a conjugate base of a colistimethate B.
IUPAC name: [2-[(2S,5R,8S,11S,14S,17S,22S)-17-[(1R)-1-hydroxyethyl]-22-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-(6-methylheptanoylamino)-4-(sulfonatomethylamino)butanoyl]amino]butanoyl]amino]-4-(sulfonatomethylamino)butanoyl]amino]-5,8-bis(2-methylpropyl)-3,6,9,12,15,18,23-heptaoxo-11,14-bis[2-(sulfonatomethylamino)ethyl]-1,4,7,10,13,16,19-heptazacyclotricos-2-yl]ethylamino]methanesulfonate
SMILES: CC(C)CCCCC([O-])=N[C@@H](CCNCS(=O)(=O)O)C(O)=N[C@H](C(O)=N[C@@H](CCNCS(=O)(=O)O)C([O-])=N[C@H]1CCN=C(O)[C@H]([C@@H](C)O)N=C(O)[C@H](CCNCS(=O)(=O)O)N=C([O-])[C@H](CCNCS(=O)(=O)O)N=C(O)[C@H](CC(C)C)N=C(O)[C@@H](CC(C)C)N=C([O-])[C@H](CCNCS(=O)(=O)O)N=C1[O-])[C@@H](C)O
SELFIES: [C][C][Branch1][C][C][C][C][C][C][C][Branch1][C][O-1][=N][C@@H1][Branch1][=N][C][C][N][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@H1][Branch2][#Branch2][Branch2][C][Branch1][C][O][=N][C@@H1][Branch1][=N][C][C][N][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][Branch1][C][O-1][=N][C@H1][C][C][N][=C][Branch1][C][O][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][N][=C][Branch1][C][O][C@H1][Branch1][=N][C][C][N][C][S][=Branch1][C][=O][=Branch1][C][=O][O][N][=C][Branch1][C][O-1][C@H1][Branch1][=N][C][C][N][C][S][=Branch1][C][=O][=Branch1][C][=O][O][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][=C][Branch1][C][O][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][=C][Branch1][C][O-1][C@H1][Branch1][=N][C][C][N][C][S][=Branch1][C][=O][=Branch1][C][=O][O][N][=C][Ring2][Branch1][S][O-1][C@@H1][Branch1][C][C][O]
InChI: InChI=1S/C57H108N16O28S5/c1-32(2)11-9-10-12-45(76)64-37(13-19-58-27-102(87,88)89)52(81)73-47(36(8)75)57(86)69-40(16-22-61-30-105(96,97)98)49(78)67-42-18-24-63-56(85)46(35(7)74)72-53(82)41(17-23-62-31-106(99,100)101)66-48(77)38(14-20-59-28-103(90,91)92)68-54(83)43(25-33(3)4)71-55(84)44(26-34(5)6)70-51(80)39(65-50(42)79)15-21-60-29-104(93,94)95/h32-44,46-47,58-62,74-75H,9-31H2,1-8H3,(H,63,85)(H,64,76)(H,65,79)(H,66,77)(H,67,78)(H,68,83)(H,69,86)(H,70,80)(H,71,84)(H,72,82)(H,73,81)(H,87,88,89)(H,90,91,92)(H,93,94,95)(H,96,97,98)(H,99,100,101)/p-5/t35-,36-,37+,38+,39+,40+,41+,42+,43+,44-,46+,47+/m1/s1
Topological polar surface area: 749.0
XLogP: -17.7
The molecule is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with (2S,4S,6S,8S)-2,4,6,8-tetramethyltriacontanoic acid. It has a role as an allergen. It is a sulfoglycolipid and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose.
IUPAC name: [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-3-hexadecanoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] (E,4S,6S,8S)-2,4,6,8-tetramethyltriacont-2-enoate
SMILES: CCCCCCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)/C=C(\C)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(=O)(=O)O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@H1][Branch1][C][C][C][C@H1][Branch1][C][C][C][C@H1][Branch1][C][C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Branch2][Ring1][=N][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][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Ring2][Ring1][=Branch2][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C62H116O16S/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-29-30-32-34-36-38-40-47(3)42-48(4)43-49(5)44-50(6)60(69)76-57-55(67)52(46-64)74-62(77-61-58(78-79(70,71)72)56(68)54(66)51(45-63)73-61)59(57)75-53(65)41-39-37-35-33-31-28-20-18-16-14-12-10-8-2/h44,47-49,51-52,54-59,61-64,66-68H,7-43,45-46H2,1-6H3,(H,70,71,72)/b50-44+/t47-,48-,49-,51+,52+,54+,55+,56-,57-,58+,59+,61+,62+/m0/s1
Topological polar surface area: 253.0
XLogP: 19.9
The molecule is an indole alkaloid that is 1H-indole substituted by a (2R)-2-hydroxy-3-methylbutanoyl group at position 3. It has been isolated from the ethanol extract of the stems of Brucea mollis. It has a role as a plant metabolite. It is an indole alkaloid, a secondary alcohol, an aromatic ketone and a secondary alpha-hydroxy ketone.
IUPAC name: (2R)-2-hydroxy-1-(1H-indol-3-yl)-3-methylbutan-1-one
SMILES: CC(C)[C@@H](O)C(=O)c1c[nH]c2ccccc12
SELFIES: [C][C][Branch1][C][C][C@@H1][Branch1][C][O][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
InChI: InChI=1S/C13H15NO2/c1-8(2)12(15)13(16)10-7-14-11-6-4-3-5-9(10)11/h3-8,12,14-15H,1-2H3/t12-/m1/s1
Topological polar surface area: 53.1
XLogP: 2.8
The molecule is a ketoaldonic acid phosphate that is the 6-phospho derivative of 2-dehydro-D-gluconic acid. It has a role as a mouse metabolite. It derives from a 2-dehydro-D-gluconic acid. It is a conjugate acid of a 6-phospho-2-dehydro-D-gluconate(1-).
IUPAC name: (3S,4R,5R)-3,4,5-trihydroxy-2-oxo-6-phosphonooxyhexanoic acid
SMILES: O=C(O)C(=O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
SELFIES: [O][=C][Branch1][C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C6H11O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-4,7-9H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+/m1/s1
Topological polar surface area: 182.0
XLogP: -4.0
The molecule is zwitterionic form of sn-glycero-3-phosphoethanolamine arising from transfer of a proton from the phospho to the amino group; major species at pH 7.3. It is an enantiomer of a 2-ammonioethyl (2R)-2,3-dihydroxypropyl phosphate zwitterion. It is a tautomer of a sn-glycero-3-phosphoethanolamine.
IUPAC name: 2-azaniumylethyl [(2S)-2,3-dihydroxypropyl] phosphate
SMILES: NCCOP(=O)(O)OC[C@@H](O)CO
SELFIES: [N][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C5H14NO6P/c6-1-2-11-13(9,10)12-4-5(8)3-7/h5,7-8H,1-4,6H2,(H,9,10)/t5-/m0/s1
Topological polar surface area: 127.0
XLogP: -3.3
The molecule is a steroid acid anion that is the conjugate base of 3beta-hydroxycholest-5-en-26-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3beta-hydroxycholest-5-en-26-oic acid.
IUPAC name: (6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoate
SMILES: CC(CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)[O-]
SELFIES: [C][C][Branch2][Ring2][=Branch2][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C27H44O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h8,17-18,20-24,28H,5-7,9-16H2,1-4H3,(H,29,30)/p-1/t17-,18?,20+,21+,22-,23+,24+,26+,27-/m1/s1
Topological polar surface area: 60.4
XLogP: 7.7
The molecule is an azaphilone that is the 4'-epimer of chaetoviridin A. It has been isolated from Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a beta-hydroxy ketone, a gamma-lactone, an azaphilone, an enone, an organic heterotricyclic compound, an organochlorine compound and a secondary alcohol.
IUPAC name: (6aS)-5-chloro-9-[(2R,3R)-3-hydroxy-2-methylbutanoyl]-6a-methyl-3-[(E,3S)-3-methylpent-1-enyl]furo[2,3-h]isochromene-6,8-dione
SMILES: CC[C@H](C)/C=C/C1=CC2=C(Cl)C(=O)[C@@]3(C)OC(=O)C(C(=O)[C@H](C)[C@@H](C)O)=C3C2=CO1
SELFIES: [C][C][C@H1][Branch1][C][C][/C][=C][/C][=C][C][=C][Branch1][C][Cl][C][=Branch1][C][=O][C@@][Branch1][C][C][O][C][=Branch1][C][=O][C][Branch1][=C][C][=Branch1][C][=O][C@H1][Branch1][C][C][C@@H1][Branch1][C][C][O][=C][Ring1][=C][C][Ring2][Ring1][Ring2][=C][O][Ring2][Ring1][Branch2]
InChI: InChI=1S/C23H25ClO6/c1-6-11(2)7-8-14-9-15-16(10-29-14)18-17(20(26)12(3)13(4)25)22(28)30-23(18,5)21(27)19(15)24/h7-13,25H,6H2,1-5H3/b8-7+/t11-,12+,13+,23-/m0/s1
Topological polar surface area: 89.9
XLogP: 3.3
The molecule is a member of the class of pyridopyrimidines that is an mTOR inhibitor and shows anti-tumour properties. It has a role as a mTOR inhibitor and an antineoplastic agent. It is a member of morpholines, a pyridopyrimidine, a monomethoxybenzene, a tertiary amino compound and a member of benzyl alcohols.
IUPAC name: [5-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol
SMILES: COc1ccc(-c2ccc3c(N4CCOCC4)nc(N4C[C@@H](C)O[C@@H](C)C4)nc3n2)cc1CO
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring2][O][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][Branch1][#C][N][C][C@@H1][Branch1][C][C][O][C@@H1][Branch1][C][C][C][Ring1][Branch2][=N][C][Ring2][Ring1][Ring2][=N][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][=C][C][O]
InChI: InChI=1S/C25H31N5O4/c1-16-13-30(14-17(2)34-16)25-27-23-20(24(28-25)29-8-10-33-11-9-29)5-6-21(26-23)18-4-7-22(32-3)19(12-18)15-31/h4-7,12,16-17,31H,8-11,13-15H2,1-3H3/t16-,17+
Topological polar surface area: 93.1
XLogP: 2.6
The molecule is a branched amino hexasaccharide consisting of a chain of three alpha-sialyl residues, a beta-D-galactosyl residue and a beta-D-glucose residue linked sequentially (2->8), (2->8), (2->3) and (1->4), to the galactosyl residue of which is also linked (1->4) an N-acetyl-beta-D-galactosaminyl residue. The carbohydrate moiety of ganglioside GT2. It is an amino hexasaccharide and a galactosamine oligosaccharide.
IUPAC name: (2S,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-carboxy-4-hydroxyoxan-2-yl]oxy-1,3-dihydroxypropyl]-2-[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxyoxane-2-carboxylic acid
SMILES: CC(O)=N[C@H]1[C@H](O[C@@H]2[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@@H](CO)O[C@]4(C(=O)O)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@@H](CO)O[C@]5(C(=O)O)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@H](O)CO)O5)O4)O3)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)O[C@@H]2CO)O[C@H](CO)[C@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][N][C][O][C@@H1][C@H1][Branch2][=Branch2][=Branch2][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@H1][Branch2][#Branch1][#Branch2][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@H1][Branch2][Branch1][C][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][Ring2][Ring1][Ring2][O][Ring2][Ring2][Branch2][O][Ring2][Branch1][N][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][O][O][C@@H1][Ring2][=Branch1][S][C][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][#Branch1][N][O]
InChI: InChI=1S/C53H86N4O40/c1-14(64)54-27-18(68)5-51(48(81)82,94-41(27)31(72)21(71)8-58)92-23(10-60)33(74)42-28(55-15(2)65)19(69)6-52(95-42,49(83)84)93-24(11-61)34(75)43-29(56-16(3)66)20(70)7-53(96-43,50(85)86)97-44-38(79)47(90-39-25(12-62)87-45(80)37(78)36(39)77)89-26(13-63)40(44)91-46-30(57-17(4)67)35(76)32(73)22(9-59)88-46/h18-47,58-63,68-80H,5-13H2,1-4H3,(H,54,64)(H,55,65)(H,56,66)(H,57,67)(H,81,82)(H,83,84)(H,85,86)/t18-,19-,20-,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32-,33+,34+,35+,36+,37+,38+,39+,40-,41+,42+,43+,44+,45+,46-,47-,51+,52+,53-/m0/s1
Topological polar surface area: 714.0
XLogP: -14.3
The molecule is an amino acid zwitterion obtained by transfer of a proton from the amino to the carboxy group of (2S)-2-acetamido-4-aminobutanoic acid; major species at pH 7.3. It is a tautomer of a (2S)-2-acetamido-4-aminobutanoic acid.
IUPAC name: (2S)-2-acetamido-4-azaniumylbutanoate
SMILES: CC(O)=N[C@@H](CCN)C(=O)O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][Branch1][Ring2][C][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H12N2O3/c1-4(9)8-5(2-3-7)6(10)11/h5H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t5-/m0/s1
Topological polar surface area: 96.9
XLogP: -3.2
The molecule is a dimeric naphtho-gamma-pyrone with formula C31H28O12, originally isolated from Aspergillus niger It has a role as an Aspergillus metabolite and a marine metabolite. It is an aromatic ether, an aromatic ketone, a biaryl, a cyclic hemiketal, a cyclic ketone, a naphtho-gamma-pyrone and a polyphenol.
IUPAC name: 7-(2,5-dihydroxy-6,8-dimethoxy-2-methyl-4-oxo-3H-benzo[g]chromen-10-yl)-2,5,8-trihydroxy-6-methoxy-2-methyl-3H-benzo[g]chromen-4-one
SMILES: COc1cc(OC)c2c(O)c3c(c(-c4c(O)cc5cc6c(c(O)c5c4OC)C(=O)CC(C)(O)O6)c2c1)OC(C)(O)CC3=O
SELFIES: [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][C][O][=C][C][=Branch2][Branch1][Ring2][=C][Branch2][Ring2][Branch2][C][=C][Branch1][C][O][C][=C][C][=C][C][=Branch1][=N][=C][Branch1][C][O][C][Ring1][#Branch1][=C][Ring1][N][O][C][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][O][O][Ring1][#C][C][Ring2][Ring1][N][=C][Ring2][Ring2][C][O][C][Branch1][C][C][Branch1][C][O][C][C][Ring2][Ring1][S][=O]
InChI: InChI=1S/C31H28O12/c1-30(37)10-16(33)23-19(42-30)7-12-6-15(32)24(28(41-5)20(12)26(23)35)22-14-8-13(39-3)9-18(40-4)21(14)27(36)25-17(34)11-31(2,38)43-29(22)25/h6-9,32,35-38H,10-11H2,1-5H3
Topological polar surface area: 181.0
XLogP: 4.2
The molecule is a 1-monoglyceride resulting from the condensation of the carboxy group of prostaglandin E2 with the 1-hydroxy group of glycerol. It has a role as a human metabolite. It is a 1-monoglyceride, an alicyclic ketone, a prostaglandins E, a tetrol and a secondary allylic alcohol. It derives from a prostaglandin E2.
IUPAC name: 2,3-dihydroxypropyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
SMILES: CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)OCC(O)CO
SELFIES: [C][C][C][C][C][C@H1][Branch1][C][O][/C][=C][/C@H1][C@H1][Branch1][C][O][C][C][=Branch1][C][=O][C@@H1][Ring1][#Branch1][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O][C][C][Branch1][C][O][C][O]
InChI: InChI=1S/C23H38O7/c1-2-3-6-9-17(25)12-13-20-19(21(27)14-22(20)28)10-7-4-5-8-11-23(29)30-16-18(26)15-24/h4,7,12-13,17-20,22,24-26,28H,2-3,5-6,8-11,14-16H2,1H3/b7-4-,13-12+/t17-,18?,19+,20+,22+/m0/s1
Topological polar surface area: 124.0
XLogP: 1.8
The molecule is a D-galactosylglycerol that is alpha-D-glucofuranose in which the hydrogen of the anomeric hydroxy group has been replaced by a 2,3-dihydroxypropyl group.
IUPAC name: (2S,3R,4R,5S)-2-[(1R)-1,2-dihydroxyethyl]-5-(2,3-dihydroxypropoxy)oxolane-3,4-diol
SMILES: OCC(O)CO[C@H]1O[C@@H]([C@H](O)CO)[C@H](O)[C@H]1O
SELFIES: [O][C][C][Branch1][C][O][C][O][C@H1][O][C@@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O]
InChI: InChI=1S/C9H18O8/c10-1-4(12)3-16-9-7(15)6(14)8(17-9)5(13)2-11/h4-15H,1-3H2/t4?,5-,6-,7-,8+,9+/m1/s1
Topological polar surface area: 140.0
XLogP: -3.4