Summary

IMPPAT Phytochemical identifier: IMPHY001041

Phytochemical name: 2alpha-Deacetyltaxinine

Synonymous chemical names:
2-desacetyltaxinine j

External chemical identifiers:
CID:44316906, ChEMBL:CHEMBL311778, ZINC:ZINC000150600172

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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)C1=C([C@H](C[C@@H]([C@H]2O)C1(C)C)OC(=O)C)C

InChI:
InChI=1S/C37H46O11/c1-19-28(48-30(42)16-15-25-13-11-10-12-14-25)18-29(45-22(4)39)37(9)31(19)33(43)26-17-27(44-21(3)38)20(2)32(36(26,7)8)34(46-23(5)40)35(37)47-24(6)41/h10-16,26-29,31,33-35,43H,1,17-18H2,2-9H3/b16-15+/t26-,27-,28-,29-,31-,33+,34+,35-,37+/m0/s1

InChIKey:
DACUFYMHAPJQQB-VUPYCHFMSA-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[C@@H][C@H]%10O))C6C)C))))OC=O)C))))C

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

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Molecular scaffolds

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

Scaffold Graph/Node level:
CC1C(OC(O)CCC2CCCCC2)CCC2CCC3CCCC(C3)CC21

Scaffold Graph level:
CC(CCC1CCCCC1)CC1CCC2CCC3CCCC(C3)CC2C1C

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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: 2.461

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Chemical structure download