Summary

IMPPAT Phytochemical identifier: IMPHY014593

Phytochemical name: 2-Deacetyltaxine A

Synonymous chemical names:
2-deacetyl taxine a

External chemical identifiers:
CID:101676778

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Chemical structure information

SMILES:
CC(=O)O[C@@H]1C[C@@H]2C(O)/C=C/3CC(C(=O)[C@H](C(=C1C)C2(C)C)O)(C)[C@H](C[C@@H]3OC(=O)[C@H]([C@@H](c1ccccc1)N(C)C)O)O

InChI:
InChI=1S/C33H45NO9/c1-17-23(42-18(2)35)14-21-22(36)13-20-16-33(5,30(40)28(38)26(17)32(21,3)4)25(37)15-24(20)43-31(41)29(39)27(34(6)7)19-11-9-8-10-12-19/h8-13,21-25,27-29,36-39H,14-16H2,1-7H3/b20-13+/t21-,22?,23-,24+,25+,27-,28+,29+,33?/m1/s1

InChIKey:
ONNIMFBTDSHYJD-LXJARBINSA-N

DeepSMILES:
CC=O)O[C@@H]C[C@@H]CO)/C=CCCC=O)[C@H]C=C%12C))C%10C)C)))O)))C)[C@H]C[C@@H]6OC=O)[C@H][C@@H]cccccc6))))))NC)C)))O))))))O

Functional groups:
C/C=C(C)C, 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: Fatty acyls

ClassyFire Subclass: Fatty acid esters

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Taxane diterpenoids

NP-Likeness score: 2.443

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Chemical structure download