Summary

IMPPAT Phytochemical identifier: IMPHY009304

Phytochemical name: Pachysandiol A

Synonymous chemical names:
pachysandiol a, pachysandiol-a

External chemical identifiers:
CID:21596127, ChEMBL:CHEMBL516539

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Chemical structure information

SMILES:
O[C@@H]1C[C@@H]2[C@]([C@H]([C@H]1O)C)(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/C30H52O2/c1-19-24(32)20(31)17-22-27(19,5)10-9-21-28(22,6)14-16-30(8)23-18-25(2,3)11-12-26(23,4)13-15-29(21,30)7/h19-24,31-32H,9-18H2,1-8H3/t19-,20+,21-,22+,23+,24+,26+,27+,28+,29+,30-/m0/s1

InChIKey:
OFLPXEYYLDOAPP-WXQDRBBESA-N

DeepSMILES:
O[C@@H]C[C@@H][C@][C@H][C@H]6O))C))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, Pachysanane triterpenoids

NP-Likeness score: 2.745

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Chemical structure download