Summary

IMPPAT Phytochemical identifier: IMPHY004032

Phytochemical name: 3-cis-Coumaroylmaslinic acid

Synonymous chemical names:
3-o-(p-hydroxy-e-cinnamoyl)-(2alpha,3beta)-2,3-dihydroxy-12-oleanen-28-oi+, 3-o-cis-p-coumaroyl maslinic acid, 3-o-cis-p-coumaroyl-maslinic acid

External chemical identifiers:
CID:101001054, ZINC:ZINC000238766913, MolPort-039-338-857

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Chemical structure information

SMILES:
O=C(O[C@H]1[C@H](O)C[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C)/C=Cc1ccc(cc1)O

InChI:
InChI=1S/C39H54O6/c1-34(2)18-20-39(33(43)44)21-19-37(6)26(27(39)22-34)13-14-30-36(5)23-28(41)32(35(3,4)29(36)16-17-38(30,37)7)45-31(42)15-10-24-8-11-25(40)12-9-24/h8-13,15,27-30,32,40-41H,14,16-23H2,1-7H3,(H,43,44)/b15-10-/t27-,28+,29-,30+,32-,36-,37+,38+,39-/m0/s1

InChIKey:
KWLOAKAXMOYBRK-JHXZZHGESA-N

DeepSMILES:
O=CO[C@H][C@H]O)C[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C=O)O))))))))))C)))))C))))))/C=Ccccccc6))O

Functional groups:
CC(=O)O, CC=C(C)C, CO, c/C=CC(=O)OC, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OC1CCC2C(CCC3C4CCC5CCCCC5C4=CCC23)C1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1

Scaffold Graph level:
CC(CCC1CCCCC1)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: Oleanane triterpenoids

NP-Likeness score: 2.862

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Chemical structure download