Summary

IMPPAT Phytochemical identifier: IMPHY001645

Phytochemical name: Pristimerin

Synonymous chemical names:
pristimerin

External chemical identifiers:
CID:159516, ChEMBL:CHEMBL54804, ChEBI:8416, ZINC:ZINC000004097723, FDASRS:28ZK7PR57S, SureChEMBL:SCHEMBL15020, MolPort-001-740-445

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Chemical structure information

SMILES:
COC(=O)[C@]1(C)CC[C@]2([C@@H](C1)[C@]1(C)CC[C@@]3(C(=CC=C4C3=CC(=O)C(=C4C)O)[C@]1(CC2)C)C)C

InChI:
InChI=1S/C30H40O4/c1-18-19-8-9-22-28(4,20(19)16-21(31)24(18)32)13-15-30(6)23-17-27(3,25(33)34-7)11-10-26(23,2)12-14-29(22,30)5/h8-9,16,23,32H,10-15,17H2,1-7H3/t23-,26-,27-,28+,29-,30+/m1/s1

InChIKey:
JFACETXYABVHFD-WXPPGMDDSA-N

DeepSMILES:
COC=O)[C@]C)CC[C@][C@@H]C6)[C@]C)CC[C@@]C=CC=CC6=CC=O)C=C6C))O))))))))[C@]6CC%10))C)))C))))))C

Functional groups:
CC1=C(O)C(=O)C=C2CC(C)=CC=C21, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2=CC=C3C(CCC4C3CCC3CCCCC34)C2=C1

Scaffold Graph/Node level:
OC1CCC2CCC3C(CCC4C5CCCCC5CCC43)C2C1

Scaffold Graph level:
CC1CCC2CCC3C(CCC4C5CCCCC5CCC43)C2C1

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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: 3.196

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Chemical structure download