Summary

IMPPAT Phytochemical identifier: IMPHY014517

Phytochemical name: methyl (2S,4aS,6R,6aR,9R,10aS,10bS)-2-(furan-3-yl)-9-hydroxy-6a,10b-dimethyl-4-oxo-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromene-

Synonymous chemical names:
borapetoside b

External chemical identifiers:
CID:91884898

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@@H]2C[C@@H]3C(=O)O[C@@H](C[C@]3([C@H]3[C@]2(C)C(=C[C@@H](C3)O)C(=O)OC)C)c2cocc2)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C27H36O12/c1-26-9-16(12-4-5-36-11-12)37-24(34)14(26)8-19(39-25-22(32)21(31)20(30)17(10-28)38-25)27(2)15(23(33)35-3)6-13(29)7-18(26)27/h4-6,11,13-14,16-22,25,28-32H,7-10H2,1-3H3/t13-,14+,16-,17+,18-,19+,20+,21-,22+,25-,26+,27-/m0/s1

InChIKey:
XUOAZZCHOKUHCF-FVAQCFFJSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@@H]C[C@@H]C=O)O[C@@H]C[C@]6[C@H][C@]%10C)C=C[C@@H]C6)O)))C=O)OC))))))C)))ccocc5))))))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC(c2ccoc2)CC2C1CC(OC1CCCCO1)C1C=CCCC12

Scaffold Graph/Node level:
OC1OC(C2CCOC2)CC2C1CC(OC1CCCCO1)C1CCCCC12

Scaffold Graph level:
CC1CC(C2CCCC2)CC2C1CC(CC1CCCCC1)C1CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Colensane and Clerodane diterpenoids

NP-Likeness score: 2.956

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Chemical structure download