Summary

IMPPAT Phytochemical identifier: IMPHY001004

Phytochemical name: (1R,4bR,7R,9R,10aR)-1-(hydroxymethyl)-1,4a,7-trimethyl-7-vinyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-9-ol

Synonymous chemical names:
triterpenediol

External chemical identifiers:
CID:463087

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Chemical structure information

SMILES:
C=C[C@@]1(C)CC[C@H]2C(=C1)[C@H](O)C[C@@H]1C2(C)CCC[C@@]1(C)CO

InChI:
InChI=1S/C20H32O2/c1-5-18(2)10-7-15-14(12-18)16(22)11-17-19(3,13-21)8-6-9-20(15,17)4/h5,12,15-17,21-22H,1,6-11,13H2,2-4H3/t15-,16+,17-,18-,19-,20?/m0/s1

InChIKey:
FQRUMNRVRNVNSI-VBROXRQCSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCC3CCCCC3C2CCC1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1CCCCC12

Scaffold Graph level:
C1CCC2C(C1)CCC1CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Norpimarane and Norisopimarane diterpenoids, Pimarane and Isopimarane diterpenoids

NP-Likeness score: 3.653

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Chemical structure download