Summary

IMPPAT Phytochemical identifier: IMPHY006827

Phytochemical name: (1S)-1-[(2R,4S,5R)-5-hydroxy-4-[(3S,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-yl]-2-methylpropane-1,2-diol

Synonymous chemical names:
meliantriol

External chemical identifiers:
CID:101650343, ZINC:ZINC000255219692

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Chemical structure information

SMILES:
O[C@@H]1O[C@H](C[C@H]1[C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)[C@@H](C(O)(C)C)O

InChI:
InChI=1S/C30H50O5/c1-26(2)22-9-8-20-19(28(22,5)13-12-23(26)31)11-15-29(6)18(10-14-30(20,29)7)17-16-21(35-25(17)33)24(32)27(3,4)34/h8,17-19,21-25,31-34H,9-16H2,1-7H3/t17-,18-,19-,21+,22-,23-,24-,25+,28+,29-,30+/m0/s1

InChIKey:
IKJQENAHDRKFKL-JJDPDEBESA-N

DeepSMILES:
O[C@@H]O[C@H]C[C@H]5[C@@H]CC[C@][C@@]5C)CC[C@H]C6=CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))C)))))))[C@@H]CO)C)C))O

Functional groups:
CC=C(C)C, CO, C[C@H](O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C(CCC3C2CCC3C2CCOC2)C2CCCCC2C1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C(C3CCOC3)CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C(C3CCCC3)CCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Lanostane, Tirucallane and Euphane triterpenoids

NP-Likeness score: 3.464

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Chemical structure download