Summary

IMPPAT Phytochemical identifier: IMPHY009802

Phytochemical name: Roxburghonic acid

Synonymous chemical names:
roxburghonic acid (3-oxo-friedelan-25-oic acid)

External chemical identifiers:
CID:20056273

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Chemical structure information

SMILES:
O=C1CC[C@@H]2[C@]([C@H]1C)(C)CC[C@H]1[C@]2(CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)C(=O)O

InChI:
InChI=1S/C30H48O3/c1-19-20(31)8-9-21-27(19,5)11-10-22-28(6)15-14-26(4)13-12-25(2,3)18-23(26)29(28,7)16-17-30(21,22)24(32)33/h19,21-23H,8-18H2,1-7H3,(H,32,33)/t19-,21+,22+,23+,26+,27+,28+,29-,30+/m0/s1

InChIKey:
RHQBPWKEWAZARI-HSNGMTBZSA-N

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

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

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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: 2.656

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Chemical structure download