Summary

IMPPAT Phytochemical identifier: IMPHY008390

Phytochemical name: Musabalbisiane A

Synonymous chemical names:
musabalbisiane a

External chemical identifiers:
CID:131752422, ChEBI:169153, ZINC:ZINC000095619969

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Chemical structure information

SMILES:
OC[C@@H]1C[C@@H](O)[C@]2([C@]([C@]31C[C@H](O[C@H]3O)c1cocc1)(C=O)CC[C@H]([C@@]2(CC(=O)O)C(=O)O)O)C=O

InChI:
InChI=1S/C23H28O12/c24-8-13-5-16(28)23(11-26)20(10-25,3-1-15(27)22(23,18(31)32)7-17(29)30)21(13)6-14(35-19(21)33)12-2-4-34-9-12/h2,4,9-11,13-16,19,24,27-28,33H,1,3,5-8H2,(H,29,30)(H,31,32)/t13-,14-,15+,16+,19+,20-,21-,22-,23-/m0/s1

InChIKey:
OCCSGWHBAQZQOW-ZUKDTQBBSA-N

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

Functional groups:
CC(=O)O, CC=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 Classifier Superclass: Diterpenoids

NP Classifier Class: Colensane and Clerodane diterpenoids

NP-Likeness score: 2.107

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Chemical structure download