Summary

IMPPAT Phytochemical identifier: IMPHY008368

Phytochemical name: Musabalbisiane C

Synonymous chemical names:
musabalbisiane c

External chemical identifiers:
CID:131752424, ZINC:ZINC000095619971

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Chemical structure information

SMILES:
C/C=C(/C(=O)O[C@@H]1CC[C@]2([C@]([C@@]1(CO)CC(=O)O)(CO)[C@H](O)C[C@H]([C@@]12C[C@H](O[C@H]1O)c1cocc1)CO)CO)C

InChI:
InChI=1S/C28H40O12/c1-3-16(2)23(36)40-21-4-6-26(14-31)27(9-19(39-24(27)37)17-5-7-38-12-17)18(11-29)8-20(33)28(26,15-32)25(21,13-30)10-22(34)35/h3,5,7,12,18-21,24,29-33,37H,4,6,8-11,13-15H2,1-2H3,(H,34,35)/b16-3+/t18-,19-,20+,21+,24+,25+,26-,27-,28+/m0/s1

InChIKey:
CPJNTZBFGMGXON-DFBMNNFESA-N

DeepSMILES:
C/C=C/C=O)O[C@@H]CC[C@][C@][C@@]6CO))CC=O)O))))CO))[C@H]O)C[C@H][C@]6C[C@H]O[C@H]5O)))ccocc5))))))))CO))))))CO))))))))C

Functional groups:
C/C=C(C)C(=O)OC, CC(=O)O, CO, CO[C@H](C)O, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc(C2CC3(CCCC4CCCCC43)CO2)co1

Scaffold Graph/Node level:
C1CCC2C(C1)CCCC21COC(C2CCOC2)C1

Scaffold Graph level:
C1CCC(C2CCC3(CCCC4CCCCC43)C2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP-Likeness score: 2.464

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Chemical structure download