Summary

IMPPAT Phytochemical identifier: IMPHY006863

Phytochemical name: Rohituka 3

Synonymous chemical names:
rohituka 3

External chemical identifiers:
CID:21600055

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Chemical structure information

SMILES:
CCC(C(C(=O)O[C@H]1[C@@H]2O[C@@H]3[C@@]([C@@H]2C(=C)[C@@]2([C@]1(C)[C@@H](CC2=O)c1cocc1)O)(C)[C@H]1CC(=O)OC[C@]1(OC(=O)C3)C)O)C

InChI:
InChI=1S/C32H40O11/c1-7-15(2)25(36)28(37)42-27-26-24(16(3)32(38)20(33)10-18(31(27,32)6)17-8-9-39-13-17)30(5)19-11-22(34)40-14-29(19,4)43-23(35)12-21(30)41-26/h8-9,13,15,18-19,21,24-27,36,38H,3,7,10-12,14H2,1-2,4-6H3/t15?,18-,19-,21-,24+,25?,26+,27-,29+,30+,31+,32+/m0/s1

InChIKey:
WQTDOKKJTKGBTA-ZLFFAQKUSA-N

DeepSMILES:
CCCCC=O)O[C@H][C@@H]O[C@@H][C@@][C@@H]5C=C)[C@@][C@]9C)[C@@H]CC5=O)))ccocc5)))))))O))))C)[C@H]CC=O)OC[C@]6OC=O)C%11)))C))))))))))))))O))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C2C(=O)CC(c3ccoc3)C2CC2OC3CC(=O)OC4COC(=O)CC4C3C12

Scaffold Graph/Node level:
CC1C2C(O)CC(C3CCOC3)C2CC2OC3CC(O)OC4COC(O)CC4C3C21

Scaffold Graph level:
CC1CC2CCC(C)CC2C2C(C1)CC1CC3C(C4CCCC4)CC(C)C3C(C)C12

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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: 2.979

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Chemical structure download