Summary

IMPPAT Phytochemical identifier: IMPHY014542

Phytochemical name: 2-O-beta-Glucosylgibberellenic acid

Synonymous chemical names:
2-o-β-glucosylgibberellenic acid

External chemical identifiers:
CID:101288416, ZINC:ZINC000255270456

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@H]2C=CC3=C4[C@]5([C@H]([C@@H]3[C@]2(C)C(=O)O)C(=O)O)CC(=C)[C@@](C5)(CC4)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C25H32O11/c1-10-7-24-9-25(10,34)6-5-12(24)11-3-4-14(23(2,22(32)33)15(11)16(24)20(30)31)36-21-19(29)18(28)17(27)13(8-26)35-21/h3-4,13-19,21,26-29,34H,1,5-9H2,2H3,(H,30,31)(H,32,33)/t13-,14+,15-,16-,17-,18+,19-,21+,23-,24+,25+/m1/s1

InChIKey:
TYTGYUGSOKXRLP-XRWXVWKUSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@H]C=CC=C[C@][C@H][C@@H]5[C@]9C)C=O)O))))C=O)O)))CC=C)[C@@]C5)CC7))O)))))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CC23CC1CCC2=C1C=CC(OC2CCCCO2)CC1C3

Scaffold Graph/Node level:
CC1CC23CC1CCC2C1CCC(OC2CCCCO2)CC1C3

Scaffold Graph level:
CC1CC23CC1CCC2C1CCC(CC2CCCCC2)CC1C3

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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: Gibberellins, Secokaurane diterpenoids

NP-Likeness score: 2.571

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Chemical structure download