Summary

IMPPAT Phytochemical identifier: IMPHY001286

Phytochemical name: 2-[(1S,2R,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]acetaldehyde

Synonymous chemical names:
3beta-hydroxyurs-12-en-28-aldehyde

External chemical identifiers:
CID:44583866, ChEMBL:CHEMBL497040, ZINC:ZINC000040424989

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Chemical structure information

SMILES:
O=CC[C@@]12CC[C@H]([C@@H]([C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C)C

InChI:
InChI=1S/C31H50O2/c1-20-10-15-31(18-19-32)17-16-29(6)22(26(31)21(20)2)8-9-24-28(5)13-12-25(33)27(3,4)23(28)11-14-30(24,29)7/h8,19-21,23-26,33H,9-18H2,1-7H3/t20-,21+,23+,24-,25+,26+,28+,29-,30-,31-/m1/s1

InChIKey:
XVYNHNJCVHARPC-JFEQRZBLSA-N

DeepSMILES:
O=CC[C@]CC[C@H][C@@H][C@H]6C=CC[C@H][C@@][C@@]6CC%14))C))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))))C))C

Functional groups:
CC=C(C)C, CC=O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21

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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: Ursane and Taraxastane triterpenoids

NP-Likeness score: 3.306

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Chemical structure download