Summary

IMPPAT Phytochemical identifier: IMPHY001162

Phytochemical name: Ohchinin

Synonymous chemical names:
ohchinin

External chemical identifiers:
CID:102004580, ZINC:ZINC000252483495, MolPort-039-052-691

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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)O

InChI:
InChI=1S/C36H42O8/c1-20-23(22-13-14-41-18-22)15-24-30(20)36(4)25(16-29(39)40-5)35(3)27(44-28(38)12-11-21-9-7-6-8-10-21)17-26(37)34(2)19-42-31(32(34)35)33(36)43-24/h6-14,18,23-27,31-33,37H,15-17,19H2,1-5H3/b12-11+/t23-,24-,25-,26-,27+,31-,32+,33-,34-,35+,36-/m1/s1

InChIKey:
FCOMMYNXUJVOPV-VSCMBUAFSA-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))O

Functional groups:
CC(C)=C(C)C, CO, 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: 2.859

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Chemical structure download