Summary

IMPPAT Phytochemical identifier: IMPHY002320

Phytochemical name: Mimusopsic acid

Synonymous chemical names:
mimusopsic acid

External chemical identifiers:
CID:101690813, ZINC:ZINC000238754566

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Chemical structure information

SMILES:
O[C@H]1C[C@@]23OC[C@]([C@H]1O)([C@@]3(C)CC[C@@]1(C2=CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C

InChI:
InChI=1S/C30H44O5/c1-24(2)9-13-29(23(33)34)14-11-25(3)18(19(29)15-24)7-8-21-26(25,4)10-12-28(6)27(5)17-35-30(21,28)16-20(31)22(27)32/h7-8,19-20,22,31-32H,9-17H2,1-6H3,(H,33,34)/t19-,20-,22-,25+,26+,27+,28+,29-,30+/m0/s1

InChIKey:
USYXGKNEFILPTL-IBADSESOSA-N

DeepSMILES:
O[C@H]C[C@]OC[C@][C@H]7O))[C@@]5C)CC[C@@]C9=CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C=O)O))))))))))C)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C3CCCCC3CCC2C2CCC3C4CCCC3(OC4)C2=C1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C1CCC1C3CCCC12OC3

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C1CCC1C3CCCC12CC3

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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: Oleanane triterpenoids

NP-Likeness score: 2.63

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Chemical structure download