Summary

IMPPAT Phytochemical identifier: IMPHY000680

Phytochemical name: Taxinine

Synonymous chemical names:
taxinine

External chemical identifiers:
CID:10054413, ChEMBL:CHEMBL309787, ZINC:ZINC000101252741, FDASRS:B7554596HX

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Chemical structure information

SMILES:
CC(=O)O[C@H]1[C@@H]2C(=C)[C@H](CC[C@@]2(C)[C@@H](OC(=O)C)[C@@H](C2=C(C(=O)C[C@@H]1C2(C)C)C)OC(=O)C)OC(=O)/C=C/c1ccccc1

InChI:
InChI=1S/C35H42O9/c1-19-26(39)18-25-31(41-21(3)36)30-20(2)27(44-28(40)15-14-24-12-10-9-11-13-24)16-17-35(30,8)33(43-23(5)38)32(42-22(4)37)29(19)34(25,6)7/h9-15,25,27,30-33H,2,16-18H2,1,3-8H3/b15-14+/t25-,27-,30-,31+,32+,33-,35+/m0/s1

InChIKey:
BAYHEZUZRPMUDM-RZHPVIQDSA-N

DeepSMILES:
CC=O)O[C@H][C@@H]C=C)[C@H]CC[C@@]6C)[C@@H]OC=O)C)))[C@@H]C=CC=O)C[C@@H]%14C6C)C)))))C)))OC=O)C))))))))OC=O)/C=C/cccccc6

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(OC(=O)C=Cc2ccccc2)CCC2CCC3=CC(=O)CC(C3)CC12

Scaffold Graph/Node level:
CC1C(OC(O)CCC2CCCCC2)CCC2CCC3CC(O)CC(C3)CC21

Scaffold Graph level:
CC1CC2CCC3CCC(CC(C)CCC4CCCCC4)C(C)C3CC(C1)C2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Taxane diterpenoids

NP-Likeness score: 2.466

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Chemical structure download