Summary

IMPPAT Phytochemical identifier: IMPHY013482

Phytochemical name: Ohchinin Acetate

Synonymous chemical names:
ohchinin acetate

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

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Chemical structure information

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

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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Molecular scaffolds

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

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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

NP-Likeness score: 2.754

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Chemical structure download