Summary

IMPPAT Phytochemical identifier: IMPHY011819

Phytochemical name: Friedelanol

Synonymous chemical names:
friedelan-3-alpha-ol, friedelan-3alpha-ol, friedelan-3α-ol, friedelanol, friedelinol

External chemical identifiers:
CID:101341, ChEMBL:CHEMBL229563, ZINC:ZINC000006066842, MolPort-027-720-669

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Chemical structure information

SMILES:
O[C@@H]1CC[C@@H]2[C@]([C@H]1C)(C)CC[C@H]1[C@@]2(C)CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C

InChI:
InChI=1S/C30H52O/c1-20-21(31)9-10-22-27(20,5)12-11-23-28(22,6)16-18-30(8)24-19-25(2,3)13-14-26(24,4)15-17-29(23,30)7/h20-24,31H,9-19H2,1-8H3/t20-,21+,22+,23-,24+,26+,27+,28-,29+,30-/m0/s1

InChIKey:
XCDQFROEGGNAER-VYFOYESCSA-N

DeepSMILES:
O[C@@H]CC[C@@H][C@][C@H]6C))C)CC[C@H][C@@]6C)CC[C@@][C@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C)))))C

Functional groups:
CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21

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: Friedelane triterpenoids

NP-Likeness score: 2.71

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Chemical structure download