Summary

IMPPAT Phytochemical identifier: IMPHY007684

Phytochemical name: methyl (6S,6aR,10aS,10bS)-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,6,9,10,10a-hexahydrobenzo[f]isochromene-7-carboxylate

Synonymous chemical names:
borapetoside f

External chemical identifiers:
CID:101696498

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@H]2C=C3C(=O)OC(C[C@]3([C@H]3[C@]2(C)C(=CCC3)C(=O)OC)C)c2cocc2)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C27H34O11/c1-26-10-16(13-7-8-35-12-13)36-24(33)15(26)9-19(27(2)14(23(32)34-3)5-4-6-18(26)27)38-25-22(31)21(30)20(29)17(11-28)37-25/h5,7-9,12,16-22,25,28-31H,4,6,10-11H2,1-3H3/t16?,17-,18+,19+,20-,21+,22-,25+,26-,27+/m1/s1

InChIKey:
UQBSOXXWYBLSSJ-DZIODUNCSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@H]C=CC=O)OCC[C@]6[C@H][C@]%10C)C=CCC6)))C=O)OC))))))C)))ccocc5))))))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC(c2ccoc2)CC2C1=CC(OC1CCCCO1)C1C=CCCC21

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: 2.7

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Chemical structure download