Summary

IMPPAT Phytochemical identifier: IMPHY008102

Phytochemical name: Fibleucinoside

Synonymous chemical names:
fibleucinoside

External chemical identifiers:
CID:44445725, ChEMBL:CHEMBL399973, ZINC:ZINC000044093809

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@@]23C=C[C@@H](OC2=O)[C@@H]2[C@@]3(C)CC=C3[C@@]2(C)C[C@@H](OC3=O)c2cocc2)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C26H30O11/c1-24-9-15(12-5-8-33-11-12)34-21(31)13(24)3-6-25(2)20(24)14-4-7-26(25,23(32)36-14)37-22-19(30)18(29)17(28)16(10-27)35-22/h3-5,7-8,11,14-20,22,27-30H,6,9-10H2,1-2H3/t14-,15-,16-,17-,18+,19-,20+,22+,24-,25-,26+/m1/s1

InChIKey:
CLMFOKCFOQCBFM-MDETZSQFSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@@]C=C[C@@H]OC6=O)))[C@@H][C@@]6C)CC=C[C@@]6C)C[C@@H]OC6=O)))ccocc5))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC(c2ccoc2)CC2C1=CCC1C2C2C=CC1(OC1CCCCO1)C(=O)O2

Scaffold Graph/Node level:
OC1OC(C2CCOC2)CC2C1CCC1C2C2CCC1(OC1CCCCO1)C(O)O2

Scaffold Graph level:
CC1CC(C2CCCC2)CC2C1CCC1C2C2CCC1(CC1CCCCC1)C(C)C2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty acyl glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Colensane and Clerodane diterpenoids

NP-Likeness score: 2.825

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Chemical structure download