Summary

IMPPAT Phytochemical identifier: IMPHY007245

Phytochemical name: Mimuscopic acid

Synonymous chemical names:
mimuscopic acid, mimusopic acid

External chemical identifiers:
CID:6712545, ChEMBL:CHEMBL2004250, ZINC:ZINC000005923012

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Chemical structure information

SMILES:
OC[C@]1(C)[C@@H](O)[C@@H](O)CC2=C3[C@](CC[C@]12C)(C)[C@]1(C)CC[C@@]2([C@H](C1=CC3)CC(CC2)(C)C)C(=O)O

InChI:
InChI=1S/C30H46O5/c1-25(2)9-13-30(24(34)35)14-12-27(4)19(21(30)16-25)8-7-18-20-15-22(32)23(33)29(6,17-31)28(20,5)11-10-26(18,27)3/h8,21-23,31-33H,7,9-17H2,1-6H3,(H,34,35)/t21-,22-,23-,26+,27+,28-,29+,30-/m0/s1

InChIKey:
LCZNLGJYHVTTAT-RALSZBTISA-N

DeepSMILES:
OC[C@]C)[C@@H]O)[C@@H]O)CC=C[C@]CC[C@]%106C))))C)[C@]C)CC[C@@][C@H]C6=CC%10)))CCCC6))C)C))))C=O)O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C3CCCCC3CCC2C2CCC3CCCCC3=C2C1

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: Steroids and steroid derivatives

ClassyFire Subclass: Hydroxysteroids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Oleanane triterpenoids

NP-Likeness score: 2.551

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Chemical structure download