Summary

IMPPAT Phytochemical identifier: IMPHY001521

Phytochemical name: Taxagifin

Synonymous chemical names:
taxagifin

External chemical identifiers:
CID:15226198

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Chemical structure information

SMILES:
CC(=O)O[C@H]1C[C@H](OC(=O)/C=C/c2ccccc2)C(=C)[C@H]2[C@]1(C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@@]1([C@@]3([C@H]([C@H]2OC(=O)C)CC(=O)[C@@]1(C)OC3)C)O

InChI:
InChI=1S/C37H44O13/c1-19-26(50-29(43)15-14-24-12-10-9-11-13-24)17-28(46-20(2)38)35(7)30(19)31(47-21(3)39)25-16-27(42)36(8)37(44,34(25,6)18-45-36)33(49-23(5)41)32(35)48-22(4)40/h9-15,25-26,28,30-33,44H,1,16-18H2,2-8H3/b15-14+/t25-,26-,28-,30+,31+,32-,33-,34-,35+,36+,37-/m0/s1

InChIKey:
FQCUWQFKTUBVLA-OTJQMRTISA-N

DeepSMILES:
CC=O)O[C@H]C[C@H]OC=O)/C=C/cccccc6))))))))))C=C)[C@H][C@]6C)[C@@H]OC=O)C)))[C@H]OC=O)C)))[C@@][C@@][C@H][C@H]8OC=O)C))))CC=O)[C@@]6C)OC7))))))C))O

Functional groups:
C=C(C)C, CC(=O)OC, CC(C)=O, CO, COC, c/C=C/C(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(OC(=O)C=Cc2ccccc2)CCC2CCC3C4OCC3C(CC4=O)CC12

Scaffold Graph/Node level:
CC1C(OC(O)CCC2CCCCC2)CCC2CCC3C4COC3C(O)CC4CC21

Scaffold Graph level:
CC(CCC1CCCCC1)CC1CCC2CCC3C4CCC3C(CC4C)CC2C1C

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Pentacarboxylic acids and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Taxane diterpenoids

NP-Likeness score: 2.349

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Chemical structure download