Summary

SMILES: COC(=O)C[C@@H]1[C@@]2(C)[C@@H](OC(=O)/C=C/c3ccccc3)C[C@H]([C@@]3([C@@H]2[C@H]([C@@H]2[C@@]1(C)C1=C(C)[C@@H](C[C@H]1O2)c1ccoc1)OC3)C)OC(=O)C
InChI: InChI=1S/C38H44O9/c1-21-25(24-14-15-43-19-24)16-26-32(21)38(5)27(17-31(41)42-6)37(4)29(47-30(40)13-12-23-10-8-7-9-11-23)18-28(45-22(2)39)36(3)20-44-33(34(36)37)35(38)46-26/h7-15,19,25-29,33-35H,16-18,20H2,1-6H3/b13-12+/t25-,26-,27-,28-,29+,33-,34+,35-,36-,37+,38-/m1/s1
InChIKey: JYFHWXOCTSBEPC-CUNMOGCISA-N
DeepSMILES: COC=O)C[C@@H][C@@]C)[C@@H]OC=O)/C=C/cccccc6))))))))))C[C@H][C@@][C@@H]6[C@H][C@@H][C@@]%10C)C=CC)[C@@H]C[C@H]5O8)))cccoc5))))))))))OC5))))C))OC=O)C
Scaffold Graph/Node/Bond level: O=C(C=Cc1ccccc1)OC1CCC2COC3C4OC5CC(c6ccoc6)C=C5C4CC1C23
Scaffold Graph/Node level: OC(CCC1CCCCC1)OC1CCC2COC3C4OC5CC(C6CCOC6)CC5C4CC1C23
Scaffold Graph level: CC(CCC1CCCCC1)CC1CCC2CCC3C4CC5CC(C6CCCC6)CC5C4CC1C23
Functional groups: CC(=O)OC; CC(C)=C(C)C; COC; COC(C)=O; c/C=C/C(=O)OC; coc

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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: Limonoids

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Synonymous chemical names:
ohchinin acetate

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External chemical identifiers:
CID:52952322; ChEMBL:CHEMBL1774399; ChEBI:67308; ZINC:ZINC000072133963; MolPort-039-052-616

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Chemical structure download