Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID008656

Phytochemical name: Diosbulbinoside F

Synonymous chemical names:
diosbulbinoside-f, diosbulbinoside f

External chemical identifiers:
CID:CID_181842, ChEBI:CHEBI:175978, ZINC:ZINC000140861053

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Chemical structure information

SMILES:
COC(=O)[C@@H]1C[C@H](O)C[C@@H]2C1=C(O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C[C@H]1[C@@]2(C)C[C@H](OC1=O)c1ccoc1

InChI:
InChI=1S/C26H34O12/c1-26-8-17(11-3-4-35-10-11)36-24(33)15(26)7-16(19-13(23(32)34-2)5-12(28)6-14(19)26)37-25-22(31)21(30)20(29)18(9-27)38-25/h3-4,10,12-15,17-18,20-22,25,27-31H,5-9H2,1-2H3/t12-,13+,14+,15+,17-,18+,20+,21-,22+,25+,26-/m0/s1

InChIKey:
SVXOFPLAAYAGIG-NDDGLTBUSA-N

DeepSMILES:
COC=O)[C@@H]C[C@H]O)C[C@@H]C6=CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))C[C@H][C@@]6C)C[C@H]OC6=O)))cccoc5

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC(c2ccoc2)CC2C1CC(OC1CCCCO1)=C1CCCCC12

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: 2.457

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Chemical structure download