introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a resin glycoside that is the pentasaccharide derivative of jalapinolic acid. Isolated from the aerial parts of Ipomoea pes-caprae, it has been found to exhibit potential inhibitory effect against multidrug resistance in the human breast cancer cell line. It has a role as a metabolite. It is a cinnamate ester, a macrocyclic lactone, a pentasaccharide derivative, a resin glycoside and a decanoate ester. It derives from a (S)-2-methylbutyric acid, a trans-cinnamic acid and a jalapinolic acid.
IUPAC name: [(2S,3R,4R,5S,6S)-5-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-[(2S)-2-methylbutanoyl]oxy-4-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-6-methyl-2-[[(1S,3R,4S,5R,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] decanoate
SMILES: CCCCCCCCCC(=O)O[C@H]1[C@H](O[C@@H]2[C@H]3OC(=O)CCCCCCCCC[C@H](CCCCC)O[C@@H]4O[C@H](C)[C@H](O)[C@H](O)[C@H]4O[C@H](O[C@H]2C)[C@@H]3O)O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](OC(=O)/C=C/c3ccccc3)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
SELFIES: [C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][C@H1][Branch2][Branch1][O][O][C@@H1][C@H1][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C@H1][Branch1][=Branch1][C][C][C][C][C][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][#Branch1][O][C@H1][Ring2][Ring2][C][C][C@@H1][Ring2][Ring2][Ring1][O][O][C@@H1][Branch1][C][C][C@H1][Branch2][Ring2][=N][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][N][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][C][C@@H1][Branch1][S][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring2][Ring1][=Branch2][O][C@H1][Ring2][=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]
InChI: InChI=1S/C70H112O25/c1-10-13-15-16-18-22-30-36-48(72)90-64-63(95-66-54(78)52(76)50(74)40(5)82-66)59(92-67-55(79)60(57(42(7)84-67)91-65(81)39(4)12-3)89-49(73)38-37-45-31-26-24-27-32-45)44(9)86-70(64)93-58-43(8)85-68-56(80)61(58)88-47(71)35-29-23-20-17-19-21-28-34-46(33-25-14-11-2)87-69-62(94-68)53(77)51(75)41(6)83-69/h24,26-27,31-32,37-44,46,50-64,66-70,74-80H,10-23,25,28-30,33-36H2,1-9H3/b38-37+/t39-,40-,41+,42-,43-,44-,46-,50-,51-,52+,53-,54+,55+,56+,57-,58-,59-,60-,61-,62+,63+,64+,66-,67-,68-,69-,70-/m0/s1
Topological polar surface area: 339.0
XLogP: 9.8
The molecule is a glycoside that consists of four N-formyl-alpha-D-perosamine residues linked sequentially (1->2), (1->3) and (1->2) and linked at the reducing end glycosidically to a 5-(methoxycarbonyl)pentyl group. It is a glycoside, a tetrasaccharide derivative and a methyl ester. It derives from an alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->3)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo.
IUPAC name: methyl 6-[(2S,3S,4S,5S,6R)-5-formamido-3-[(2R,3S,4S,5R,6R)-5-formamido-4-[(2R,3S,4S,5S,6R)-5-formamido-3-[(2R,3S,4S,5S,6R)-5-formamido-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxyhexanoate
SMILES: COC(=O)CCCCCO[C@H]1O[C@H](C)[C@@H](N=CO)[C@H](O)[C@@H]1O[C@H]1O[C@H](C)[C@@H](N=CO)[C@H](O[C@H]2O[C@H](C)[C@@H](N=CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](N=CO)[C@H](O)[C@@H]2O)[C@@H]1O
SELFIES: [C][O][C][=Branch1][C][=O][C][C][C][C][C][O][C@H1][O][C@H1][Branch1][C][C][C@@H1][Branch1][Ring2][N][=C][O][C@H1][Branch1][C][O][C@@H1][Ring1][O][O][C@H1][O][C@H1][Branch1][C][C][C@@H1][Branch1][Ring2][N][=C][O][C@H1][Branch2][Ring2][#Branch2][O][C@H1][O][C@H1][Branch1][C][C][C@@H1][Branch1][Ring2][N][=C][O][C@H1][Branch1][C][O][C@@H1][Ring1][O][O][C@H1][O][C@H1][Branch1][C][C][C@@H1][Branch1][Ring2][N][=C][O][C@H1][Branch1][C][O][C@@H1][Ring1][O][O][C@@H1][Ring2][Ring2][Ring1][O]
InChI: InChI=1S/C35H58N4O19/c1-15-20(36-11-40)24(45)27(48)32(52-15)58-31-26(47)22(38-13-42)17(3)55-35(31)56-29-23(39-14-43)18(4)53-33(28(29)49)57-30-25(46)21(37-12-41)16(2)54-34(30)51-10-8-6-7-9-19(44)50-5/h11-18,20-35,45-49H,6-10H2,1-5H3,(H,36,40)(H,37,41)(H,38,42)(H,39,43)/t15-,16-,17-,18-,20-,21-,22-,23-,24+,25+,26+,27+,28+,29+,30+,31+,32-,33-,34+,35-/m1/s1
Topological polar surface area: 318.0
XLogP: -3.9
The molecule is a 1-alkyl-2-acyl-sn-glycerol in which the alkyl and acyl groups are specified as palmityl (hexadecyl) and arachidonoyl respectively. It contains a palmityl group. It derives from an arachidonic acid.
IUPAC name: [(2S)-1-hexadecoxy-3-hydroxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@@H](CO)COCCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O][C@@H1][Branch1][Ring1][C][O][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C39H70O4/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-39(41)43-38(36-40)37-42-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,26,28,38,40H,3-10,12,14-16,18,20,23-25,27,29-37H2,1-2H3/b13-11-,19-17-,22-21-,28-26-/t38-/m0/s1
Topological polar surface area: 55.8
XLogP: 13.6
The molecule is a benzamide resulting from the formal condensation of the carboxy group of 2,3,5,6-tetrafluoro-4-methoxybenzoic acid with the amino group of 1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methanamine. It is a benzamide fungicide, synthesized by Shandong Sino-Agri United Biotechnology Co., Ltd (China). Used for the control of cucumber and grape downy mildew, phytophthora capsici, litchi downy blight, potato late blight, rice sheath blight, and cotton rhizoctonia solani. It has a role as an antifungal agrochemical. It is a monochloropyridine, a benzamide fungicide, an organofluorine compound, a member of benzamides and a monomethoxybenzene.
IUPAC name: N-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
SMILES: COc1c(F)c(F)c(C(O)=NCc2ncc(C(F)(F)F)cc2Cl)c(F)c1F
SELFIES: [C][O][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Branch2][Ring1][#Branch2][C][Branch1][C][O][=N][C][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl][C][Branch1][C][F][=C][Ring2][Ring1][Branch2][F]
InChI: InChI=1S/C15H8ClF7N2O2/c1-27-13-11(19)9(17)8(10(18)12(13)20)14(26)25-4-7-6(16)2-5(3-24-7)15(21,22)23/h2-3H,4H2,1H3,(H,25,26)
Topological polar surface area: 51.2
XLogP: 3.5
The molecule is a phenylalkylamine that is benzene in which one of the hydrogens is substituted by a 3-aminopropyl group. It is a phenylalkylamine, a member of benzenes and a primary amino compound. It is a conjugate base of a 3-phenylpropylaminium.
IUPAC name: 3-phenylpropan-1-amine
SMILES: NCCCc1ccccc1
SELFIES: [N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C9H13N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8,10H2
Topological polar surface area: 26.0
XLogP: 1.8
The molecule is 2-[(2R)-1-Methylpyrrolidin-2-yl]ethanol in which the hydrogen of the hydroxy group is substituted by a 1-(4-chlorophenyl)-1-phenylethyl group (R configuration). An antihistamine with antimuscarinic and moderate sedative properties, it is used as its fumarate salt for the symptomatic relief of allergic conditions such as rhinitis, urticaria, conjunctivitis and in pruritic (severe itching) skin conditions. It has a role as a H1-receptor antagonist, an anti-allergic agent, a muscarinic antagonist and an antipruritic drug. It is a N-alkylpyrrolidine and a member of monochlorobenzenes.
IUPAC name: (2R)-2-[2-[(1R)-1-(4-chlorophenyl)-1-phenylethoxy]ethyl]-1-methylpyrrolidine
SMILES: CN1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1
SELFIES: [C][N][C][C][C][C@@H1][Ring1][Branch1][C][C][O][C@][Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C21H26ClNO/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3/t20-,21-/m1/s1
Topological polar surface area: 12.5
XLogP: 5.0
The molecule is a hydracid and a one-carbon compound. It is a conjugate acid of a tellurocyanate. It is a tautomer of an isotellurocyanic acid.
SMILES: N#C[Te]
SELFIES: [N][#C][Te]
InChI: InChI=1S/CNTe/c2-1-3
Topological polar surface area: 23.8
The molecule is a D-fructofuranose 1,6-bisphosphate(4-) that is the conjugate base of beta-D-fructofuranose 1,6-bisphosphate. It derives from a beta-D-fructofuranose. It is a conjugate base of a beta-D-fructofuranose 1,6-bisphosphate.
IUPAC name: [(2R,3S,4S,5R)-2,3,4-trihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]methyl phosphate
SMILES: O=P([O-])([O-])OC[C@H]1O[C@](O)(COP(=O)([O-])[O-])[C@@H](O)[C@@H]1O
SELFIES: [O][=P][Branch1][C][O-1][Branch1][C][O-1][O][C][C@H1][O][C@][Branch1][C][O][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@@H1][Branch1][C][O][C@@H1][Ring1][=N][O]
InChI: InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/p-4/t3-,4-,5+,6-/m1/s1
Topological polar surface area: 215.0
XLogP: -5.9
The molecule is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the 1- and 2-acyl groups are specified as octadecanoyl and penttadecanoyl respectively. It has a role as a mouse metabolite and a rat metabolite. It derives from an octadecanoic acid and a pentadecanoic acid.
IUPAC name: [(2R)-3-octadecanoyloxy-2-pentadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C41H82NO8P/c1-6-8-10-12-14-16-18-20-21-22-24-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42(3,4)5)50-41(44)34-32-30-28-26-23-19-17-15-13-11-9-7-2/h39H,6-38H2,1-5H3/t39-/m1/s1
Topological polar surface area: 111.0
XLogP: 14.0
The molecule is a myricetin O-glucuronide that is myricetin with a beta-D-glucosiduronic acid residue attached at the 7-position. It has a role as a metabolite. It is a myricetin O-glucuronide, a pentahydroxyflavone, a member of flavonols and a monosaccharide derivative.
IUPAC name: (2S,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O=C(O)[C@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4cc(O)c(O)c(O)c4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][=C][Branch1][C][O][C@H1][O][C@@H1][Branch2][Ring2][=C][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][Branch1][C][O][=C][Branch2][Ring1][C][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][O][C][Ring1][P][=C][Ring2][Ring1][=Branch1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C21H18O14/c22-7-3-6(33-21-17(30)14(27)16(29)19(35-21)20(31)32)4-10-11(7)13(26)15(28)18(34-10)5-1-8(23)12(25)9(24)2-5/h1-4,14,16-17,19,21-25,27-30H,(H,31,32)/t14-,16-,17+,19-,21+/m0/s1
Topological polar surface area: 244.0
XLogP: 0.3
The molecule is a mannooligosaccharide derivative consisting of a D-mannosyl residue alpha-linked to a 3-aminopropyl group and which carries an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl unit linked (1->3) and an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl unit linked (1->6). It is a mannooligosaccharide derivative and a glycoside.
IUPAC name: (2R,3S,4S,5S,6R)-2-[(2S,3S,4S,5S,6R)-2-[[(2R,3S,4S,5S,6S)-6-[[(2R,3R,4S,5S,6S)-6-(3-aminopropoxy)-4-[(2R,3S,4S,5S,6R)-3-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: NCCCO[C@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O
SELFIES: [N][C][C][C][O][C@H1][O][C@H1][Branch2][Branch1][=C][C][O][C@H1][O][C@H1][Branch2][Ring2][=Branch2][C][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][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][Branch1][C][O][C@@H1][Ring2][Ring1][S][O][C@@H1][Branch1][C][O][C@H1][Branch2][Branch1][O][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][Ring1][C][O][C@@H1][Branch1][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][Ring2][=Branch1][N][O]
InChI: InChI=1S/C45H79NO36/c46-2-1-3-69-40-34(68)35(79-44-38(30(64)22(56)14(7-50)75-44)82-45-37(29(63)21(55)15(8-51)76-45)81-42-33(67)26(60)19(53)12(5-48)73-42)24(58)17(78-40)10-70-39-31(65)27(61)23(57)16(77-39)9-71-43-36(28(62)20(54)13(6-49)74-43)80-41-32(66)25(59)18(52)11(4-47)72-41/h11-45,47-68H,1-10,46H2/t11-,12-,13-,14-,15-,16-,17-,18-,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-/m1/s1
Topological polar surface area: 600.0
XLogP: -13.3
The molecule is an organic heterobicyclic compound that is 1H-tetrazole in which the hydrogens at positions 1 and 5 are replaced by a pentane-1,5-diyl group. A central and respiratory stimulant, it was formerly used for the treatment of cough and other respiratory tract disorders, cardiovascular disorders including hypotension, and pruritis. It is an organic heterobicyclic compound and an organonitrogen heterocyclic compound.
IUPAC name: 6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine
SMILES: C1CCc2nnnn2CC1
SELFIES: [C][C][C][C][=N][N][=N][N][Ring1][Branch1][C][C][Ring1][#Branch2]
InChI: InChI=1S/C6H10N4/c1-2-4-6-7-8-9-10(6)5-3-1/h1-5H2
Topological polar surface area: 43.6
XLogP: 0.1
The molecule is a member of the class of depsidones that is 3,4-dihydro-2H,7H-chromeno[7,6-b][1,4]benzodioxepine substituted by a chloro group at position 9, a hydroxy group at position 10, methyl groups at positions 2, 2, 5 and 8, a formyl group at position 11 and oxo groups at positions 4 and 7. Isolated from Chaetomium brasiliense it exhibits antimalarial and cytotoxic activities. It has a role as an antimalarial, an antineoplastic agent and a Chaetomium metabolite. It is an aldehyde, a member of depsidones, a member of phenols, an organic heterotetracyclic compound and an organochlorine compound.
IUPAC name: 9-chloro-10-hydroxy-2,2,5,8-tetramethyl-4,7-dioxo-3H-chromeno[7,6-b][1,4]benzodioxepine-11-carbaldehyde
SMILES: Cc1c2c(cc3c1C(=O)CC(C)(C)O3)Oc1c(C=O)c(O)c(Cl)c(C)c1C(=O)O2
SELFIES: [C][C][=C][C][=Branch2][Ring1][Branch1][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2][O][C][=C][Branch1][Ring1][C][=O][C][Branch1][C][O][=C][Branch1][C][Cl][C][Branch1][C][C][=C][Ring1][O][C][=Branch1][C][=O][O][Ring2][Ring1][O]
InChI: InChI=1S/C21H17ClO7/c1-8-15-19(10(7-23)17(25)16(8)22)27-13-5-12-14(9(2)18(13)28-20(15)26)11(24)6-21(3,4)29-12/h5,7,25H,6H2,1-4H3
Topological polar surface area: 99.1
XLogP: 4.0
The molecule is a tetracyclic meroterpenoid that is isolated from Aspergillus terreus. It has a role as a toxin and an Aspergillus metabolite. It is a meroterpenoid, an organic heterotetracyclic compound, a terpene lactone, a cyclic terpene ketone, a methyl ester, an enone, an enol and a sesterterpenoid.
IUPAC name: methyl (2S,4aS,4bR,10aR,10bR,12aS)-6,10b-dihydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-4a,9,10,11-tetrahydronaphtho[1,2-h]isochromene-2-carboxylate
SMILES: C=C1C[C@@]2(O)[C@]3(C)CCC(=O)C(C)(C)C3=C(O)C(=O)[C@]2(C)[C@H]2C(=O)O[C@](C)(C(=O)OC)C(=O)[C@]12C
SELFIES: [C][=C][C][C@@][Branch1][C][O][C@][Branch1][C][C][C][C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch2][=C][Branch1][C][O][C][=Branch1][C][=O][C@][Ring1][P][Branch1][C][C][C@H1][C][=Branch1][C][=O][O][C@][Branch1][C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C@][Ring2][Ring1][P][Ring1][=N][C]
InChI: InChI=1S/C26H32O9/c1-12-11-26(33)22(4)10-9-13(27)21(2,3)15(22)14(28)17(29)24(26,6)16-18(30)35-25(7,20(32)34-8)19(31)23(12,16)5/h16,28,33H,1,9-11H2,2-8H3/t16-,22+,23+,24-,25-,26+/m0/s1
Topological polar surface area: 144.0
XLogP: 1.2
The molecule is a dialkylglycerol that is glycerol alkylated at positions 1 and 2 by phytanyl groups with (R)-configuration at position 2.
IUPAC name: (2R)-2,3-bis[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propan-1-ol
SMILES: CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](CO)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
SELFIES: [C][C][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C][C][C][C@@H1][Branch1][C][C][C][C][O][C][C@@H1][Branch1][Ring1][C][O][O][C][C][C@H1][Branch1][C][C][C][C][C][C@H1][Branch1][C][C][C][C][C][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C43H88O3/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-45-34-43(33-44)46-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h35-44H,11-34H2,1-10H3/t37-,38-,39-,40-,41-,42-,43-/m1/s1
Topological polar surface area: 38.7
XLogP: 17.2
The molecule is a diterpene lactone isolated from the whole plant Ajuga ciliata. It has a role as a plant metabolite. It is a diterpene lactone, a carbobicyclic compound, a butenolide, an acetate ester, an enoate ester and a diol. It derives from a tiglic acid.
IUPAC name: [(4R,4aR,5S,7R,8S,8aR)-4-(acetyloxymethyl)-4,5-dihydroxy-7,8-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-4a-yl]methyl (E)-2-methylbut-2-enoate
SMILES: C/C=C(\C)C(=O)OC[C@@]12[C@H](CCC[C@]1(O)COC(C)=O)[C@@](C)(CCC1=CC(=O)OC1)[C@H](C)C[C@@H]2O
SELFIES: [C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][O][C][C@@][C@H1][Branch1][P][C][C][C][C@][Ring1][=Branch1][Branch1][C][O][C][O][C][Branch1][C][C][=O][C@@][Branch1][C][C][Branch1][=N][C][C][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C@H1][Branch1][C][C][C][C@@H1][Ring2][Ring1][#Branch2][O]
InChI: InChI=1S/C27H40O8/c1-6-17(2)24(31)35-16-27-21(8-7-10-26(27,32)15-34-19(4)28)25(5,18(3)12-22(27)29)11-9-20-13-23(30)33-14-20/h6,13,18,21-22,29,32H,7-12,14-16H2,1-5H3/b17-6+/t18-,21-,22+,25+,26+,27+/m1/s1
Topological polar surface area: 119.0
XLogP: 3.1
The molecule is a crown ether that is cyclododecane in which the carbon atoms at positions 1, 4, 7 and 10 have been replaced by oxygen atoms. It is a crown ether and a saturated organic heteromonocyclic parent.
IUPAC name: 1,4,7,10-tetraoxacyclododecane
SMILES: C1COCCOCCOCCO1
SELFIES: [C][C][O][C][C][O][C][C][O][C][C][O][Ring1][N]
InChI: InChI=1S/C8H16O4/c1-2-10-5-6-12-8-7-11-4-3-9-1/h1-8H2
Topological polar surface area: 36.9
XLogP: 0.0
The molecule is a guaiacyl lignin that is guaiacylglycerol in which the hydrogen on the 2-hydroxy function has been replaced by a 4-(1,2,3-trihydroxypropan-1-yl)-2,6-dimethoxyphenyl group. It has a role as a plant metabolite. It is a guaiacyl lignin, a member of phenols, a dimethoxybenzene, a secondary alcohol and a primary alcohol. It derives from a guaiacylglycerol.
IUPAC name: 1-[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]propane-1,2,3-triol
SMILES: COc1cc(C(O)C(CO)Oc2c(OC)cc(C(O)C(O)CO)cc2OC)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Ring2][Branch1][C][Branch1][C][O][C][Branch1][Ring1][C][O][O][C][=C][Branch1][Ring1][O][C][C][=C][Branch1][O][C][Branch1][C][O][C][Branch1][C][O][C][O][C][=C][Ring1][=C][O][C][=C][C][=C][Ring2][Ring1][N][O]
InChI: InChI=1S/C21H28O10/c1-28-15-6-11(4-5-13(15)24)20(27)18(10-23)31-21-16(29-2)7-12(8-17(21)30-3)19(26)14(25)9-22/h4-8,14,18-20,22-27H,9-10H2,1-3H3
Topological polar surface area: 158.0
XLogP: -0.5
The molecule is a 14-HDoHE(1-) that is the conjugate base of (14R)-HDoHE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (14R)-HDoHE. It is an enantiomer of a (14S)-HDoHE(1-).
IUPAC name: (4Z,7Z,10Z,12E,14R,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate
SMILES: CC/C=C\C/C=C\C[C@@H](O)/C=C/C=C\C/C=C\C/C=C\CCC(=O)[O-]
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][C@@H1][Branch1][C][O][/C][=C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C22H32O3/c1-2-3-4-5-12-15-18-21(23)19-16-13-10-8-6-7-9-11-14-17-20-22(24)25/h3-4,6-7,10-16,19,21,23H,2,5,8-9,17-18,20H2,1H3,(H,24,25)/p-1/b4-3-,7-6-,13-10-,14-11-,15-12-,19-16+/t21-/m1/s1
Topological polar surface area: 60.4
XLogP: 5.7
The molecule is an N-acyl-amino acid obtained by formal condensation of the carboxy group of 6-hydroxyindole-3-acetic acid with the amino group of phenylalanine. It has a role as an Arabidopsis thaliana metabolite. It is a phenylalanine derivative, a member of hydroxyindoles, a N-acyl-amino acid and a secondary carboxamide. It derives from an indole-3-acetic acid.
IUPAC name: 2-[[2-(6-hydroxy-1H-indol-3-yl)acetyl]amino]-3-phenylpropanoic acid
SMILES: O=C(O)C(Cc1ccccc1)N=C(O)Cc1c[nH]c2cc(O)ccc12
SELFIES: [O][=C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O][C][C][=C][NH1][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1]
InChI: InChI=1S/C19H18N2O4/c22-14-6-7-15-13(11-20-16(15)10-14)9-18(23)21-17(19(24)25)8-12-4-2-1-3-5-12/h1-7,10-11,17,20,22H,8-9H2,(H,21,23)(H,24,25)
Topological polar surface area: 102.0
XLogP: 2.5
The molecule is a quercetin O-glucoside that is quercetin with a beta-D-glucosyl residue attached at position 3. Isolated from Lepisorus contortus, it exhibits antineoplastic activityand has been found to decrease the rate of polymerization and sickling of red blood cells It has a role as an antineoplastic agent, a plant metabolite, a bone density conservation agent, an osteogenesis regulator, an antioxidant, a histamine antagonist and an antipruritic drug. It is a quercetin O-glucoside, a tetrahydroxyflavone, a beta-D-glucoside and a monosaccharide derivative. It derives from a beta-D-glucose. It is a conjugate acid of a quercetin 3-O-beta-D-glucopyranoside(1-).
IUPAC name: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILES: O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
SELFIES: [O][=C][C][Branch2][Ring1][Branch1][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][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][S][Ring1][Branch2]
InChI: InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1
Topological polar surface area: 207.0
XLogP: 0.4
The molecule is a ribose derivative that is the 5-phospho derivative of phenyl alpha-D-ribofuranoside. It is a ribose monophosphate, a pentoside and a ribose derivative. It derives from an alpha-D-ribose.
IUPAC name: [(2R,3S,4R,5R)-3,4-dihydroxy-5-phenoxyoxolan-2-yl]methyl dihydrogen phosphate
SMILES: O=P(O)(O)OC[C@H]1O[C@H](Oc2ccccc2)[C@H](O)[C@@H]1O
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][O][C][C@H1][O][C@H1][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C@@H1][Ring1][=N][O]
InChI: InChI=1S/C11H15O8P/c12-9-8(6-17-20(14,15)16)19-11(10(9)13)18-7-4-2-1-3-5-7/h1-5,8-13H,6H2,(H2,14,15,16)/t8-,9-,10-,11+/m1/s1
Topological polar surface area: 126.0
XLogP: -1.9