Summary

IMPPAT Phytochemical identifier: IMPHY010004

Phytochemical name: 21alpha-Hydroxyfriedelan-3-one

Synonymous chemical names:
21alpha-hydroxyfriedelan-3-one, 21α-hydroxy friedelan-3-one, 21α-hydroxyfriedelan-3-one

External chemical identifiers:
CID:3085172, ZINC:ZINC000135870834, SureChEMBL:SCHEMBL3709004

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Chemical structure information

SMILES:
O=C1CC[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)[C@@H](C1)O)C)C

InChI:
InChI=1S/C30H50O2/c1-19-20(31)9-10-21-27(19,5)12-11-22-28(21,6)14-16-30(8)23-17-25(2,3)24(32)18-26(23,4)13-15-29(22,30)7/h19,21-24,32H,9-18H2,1-8H3/t19-,21+,22-,23+,24+,26-,27+,28-,29+,30-/m0/s1

InChIKey:
VLNRAGRUEHHINT-ZXNIMFAASA-N

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

Functional groups:
CC(C)=O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1

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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: 2.738

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Chemical structure download