Summary

IMPPAT Phytochemical identifier: IMPHY000334

Phytochemical name: Rohituka 6

Synonymous chemical names:
rohituka 6

External chemical identifiers:
CID:102075001

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Chemical structure information

SMILES:
COC(=O)C[C@@H]1[C@@](C)(COC(=O)C)OC(=O)C[C@H]2[C@]1(C)[C@@H]1[C@@H](O2)C(OC(=O)CC(C)C)[C@@]2([C@](C1=C)(O)[C@@H](OC(=O)C)C[C@H]2c1ccoc1)C

InChI:
InChI=1S/C36H48O13/c1-18(2)12-28(40)48-32-31-30(19(3)36(42)26(46-21(5)38)13-23(35(32,36)8)22-10-11-44-16-22)34(7)24(14-27(39)43-9)33(6,17-45-20(4)37)49-29(41)15-25(34)47-31/h10-11,16,18,23-26,30-32,42H,3,12-15,17H2,1-2,4-9H3/t23-,24+,25-,26-,30-,31+,32?,33+,34+,35+,36+/m0/s1

InChIKey:
GUXVBUWQHNKOBR-FUGWJUGKSA-N

DeepSMILES:
COC=O)C[C@@H][C@@]C)COC=O)C))))OC=O)C[C@H][C@]7C)[C@@H][C@@H]O5)COC=O)CCC)C)))))[C@@][C@]C6=C))O)[C@@H]OC=O)C)))C[C@H]5cccoc5)))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C2CCC(c3ccoc3)C2CC2OC3CC(=O)OCCC3C12

Scaffold Graph/Node level:
CC1C2CCC(C3CCOC3)C2CC2OC3CC(O)OCCC3C21

Scaffold Graph level:
CC1CCCC2C(C1)CC1CC3C(C4CCCC4)CCC3C(C)C12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Pentacarboxylic acids and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Limonoids

NP-Likeness score: 2.584

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Chemical structure download