Summary

IMPPAT Phytochemical identifier: IMPHY002091

Phytochemical name: Taxine B

Synonymous chemical names:
taxine b

External chemical identifiers:
CID:121443

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Chemical structure information

SMILES:
O=C(CC(c1ccccc1)N(C)C)OC1CCC2(C(C1=C)C(O)C1(O)CC(=O)C(=C(C(C2O)OC(=O)C)C1(C)C)C)C

InChI:
InChI=1S/C33H45NO8/c1-18-23(36)17-33(40)29(38)27-19(2)24(42-25(37)16-22(34(7)8)21-12-10-9-11-13-21)14-15-32(27,6)30(39)28(41-20(3)35)26(18)31(33,4)5/h9-13,22,24,27-30,38-40H,2,14-17H2,1,3-8H3

InChIKey:
XMZFIBDTPOUHMW-UHFFFAOYSA-N

DeepSMILES:
O=CCCcccccc6))))))NC)C))))OCCCCCC6=C))CO)CO)CC=O)C=CCC%10O))OC=O)C))))C6C)C)))C)))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(OC(=O)CCc2ccccc2)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: 2.215

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Chemical structure download