Summary

IMPPAT Phytochemical identifier: IMPHY010332

Phytochemical name: Pistacigerrimone B

Synonymous chemical names:
pistacigerrimone b

External chemical identifiers:
CID:10026895, ZINC:ZINC000255261604

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Chemical structure information

SMILES:
C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CCC1=C2CC[C@@H]2[C@]1(C)C=CC(=O)C2(C)C)C)CC/C=C(/C(=O)O)C

InChI:
InChI=1S/C30H44O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10,15-16,19,21,24H,8-9,11-14,17-18H2,1-7H3,(H,32,33)/b20-10+/t19-,21-,24+,28-,29-,30+/m1/s1

InChIKey:
QTQDQJJKVBLPOP-YAMUFALGSA-N

DeepSMILES:
C[C@@H][C@H]CC[C@@][C@]5C)CCC=C6CC[C@@H][C@]6C)C=CC=O)C6C)C))))))))))))))C)))))CC/C=C/C=O)O))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2C3=C(CCC2C1)C1CCCC1CC3

Scaffold Graph/Node level:
OC1CCC2C(CCC3C4CCCC4CCC23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C4CCCC4CCC23)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: Lanostane, Tirucallane and Euphane triterpenoids

NP-Likeness score: 3.155

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Chemical structure download