Summary

IMPPAT Phytochemical identifier: IMPHY012751

Phytochemical name: Taxine A

Synonymous chemical names:
taxine a

External chemical identifiers:
CID:5281829, ChEMBL:CHEMBL1983334, ChEBI:9417, ZINC:ZINC000004098807, FDASRS:ORV5NB1NST

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Chemical structure information

SMILES:
CC(=O)O[C@H]1/C=C/2C[C@@](C)([C@H](C[C@@H]2OC(=O)[C@@H]([C@H](c2ccccc2)N(C)C)O)O)C(=O)[C@@H](C2=C([C@H](C[C@@H]1C2(C)C)OC(=O)C)C)O

InChI:
InChI=1S/C35H47NO10/c1-18-24(44-19(2)37)15-23-26(45-20(3)38)14-22-17-35(6,32(42)30(40)28(18)34(23,4)5)27(39)16-25(22)46-33(43)31(41)29(36(7)8)21-12-10-9-11-13-21/h9-14,23-27,29-31,39-41H,15-17H2,1-8H3/b22-14+/t23-,24-,25-,26-,27-,29-,30+,31+,35-/m0/s1

InChIKey:
KOTXAHKUCAQPQA-MCBQMXOVSA-N

DeepSMILES:
CC=O)O[C@H]/C=CC[C@@]C)[C@H]C[C@@H]6OC=O)[C@@H][C@H]cccccc6))))))NC)C)))O))))))O))C=O)[C@@H]C=C[C@H]C[C@@H]%12C6C)C))))OC=O)C))))C)))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(CCc1ccccc1)OC1CCC2CC1=CCC1CCC=C(CC2=O)C1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OC1CCC2CC1CCC1CCCC(C1)CC2O

Scaffold Graph level:
CC(CCC1CCCCC1)CC1CCC2CC1CCC1CCCC(C1)CC2C

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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: 2.368

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Chemical structure download