Summary

IMPPAT Phytochemical identifier: IMPHY005723

Phytochemical name: Ohchinolide B

Synonymous chemical names:
ohchinolide b

External chemical identifiers:
CID:21581584, ChEMBL:CHEMBL451858, ZINC:ZINC000049841053

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Chemical structure information

SMILES:
C/C=C(/C(=O)O[C@@H]1[C@@H]2OC[C@]3([C@H]2[C@]([C@@H]2[C@]1(C)C1=C(C)[C@@H](C[C@@H]1OC(=O)C2)c1ccoc1)(C)[C@H](C[C@H]3OC(=O)C)OC(=O)C)C)C

InChI:
InChI=1S/C35H44O10/c1-9-17(2)32(39)45-31-29-30-33(6,16-41-29)25(42-19(4)36)14-26(43-20(5)37)34(30,7)24-13-27(38)44-23-12-22(21-10-11-40-15-21)18(3)28(23)35(24,31)8/h9-11,15,22-26,29-31H,12-14,16H2,1-8H3/b17-9+/t22-,23+,24-,25-,26+,29-,30+,31-,33-,34+,35-/m1/s1

InChIKey:
CSXRQWINVNDPIA-ISDWWLKNSA-N

DeepSMILES:
C/C=C/C=O)O[C@@H][C@@H]OC[C@][C@H]5[C@][C@@H][C@]9C)C=CC)[C@@H]C[C@@H]5OC=O)C%10)))))cccoc5))))))))))C)[C@H]C[C@H]6OC=O)C)))))OC=O)C))))))C))))))))C

Functional groups:
C/C=C(C)C(=O)OC, CC(=O)OC, CC(C)=C(C)C, COC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2C(CC3OCC4CCCC2C43)C2=CC(c3ccoc3)CC2O1

Scaffold Graph/Node level:
OC1CC2C(CC3OCC4CCCC2C43)C2CC(C3CCOC3)CC2O1

Scaffold Graph level:
CC1CC2CC(C3CCCC3)CC2C2CC3CCC4CCCC(C2C1)C43

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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: 3.196

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Chemical structure download