Summary

IMPPAT Phytochemical identifier: IMPHY014425

Phytochemical name: 2',7-Diacetyltaxol

Synonymous chemical names:
2',7-diacetyl taxol

External chemical identifiers:
CID:44593344, ChEMBL:CHEMBL443371, ZINC:ZINC000169357893, SureChEMBL:SCHEMBL20143821

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Chemical structure information

SMILES:
CC(=O)O[C@H]([C@H](c1ccccc1)NC(=O)c1ccccc1)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@@H]([C@]3(C(=O)[C@@H](C(=C1C)C2(C)C)OC(=O)C)C)OC(=O)C)OC(=O)C

InChI:
InChI=1S/C51H55NO16/c1-27-35(66-47(60)41(65-30(4)55)39(32-18-12-9-13-19-32)52-45(58)33-20-14-10-15-21-33)25-51(61)44(67-46(59)34-22-16-11-17-23-34)42-49(8,43(57)40(64-29(3)54)38(27)48(51,6)7)36(63-28(2)53)24-37-50(42,26-62-37)68-31(5)56/h9-23,35-37,39-42,44,61H,24-26H2,1-8H3,(H,52,58)/t35-,36-,37+,39-,40+,41+,42-,44-,49+,50-,51+/m0/s1

InChIKey:
WQUSBTYBTBXULJ-YUHJQDCISA-N

DeepSMILES:
CC=O)O[C@H][C@H]cccccc6))))))NC=O)cccccc6)))))))))C=O)O[C@H]C[C@@]O)[C@@H]OC=O)cccccc6))))))))[C@@H][C@@]CO[C@@H]4C[C@@H][C@]8C=O)[C@@H]C=C%16C))C%14C)C)))OC=O)C)))))C))OC=O)C))))))))OC=O)C

Functional groups:
CC(=O)OC, CC(C)=C(C)C, CC(C)=O, CO, COC, COC(C)=O, cC(=O)NC, cC(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(CC(NC(=O)c1ccccc1)c1ccccc1)OC1C=C2CC(=O)C3CCC4OCC4C3C(OC(=O)c3ccccc3)C(C2)C1

Scaffold Graph/Node level:
OC(CC(NC(O)C1CCCCC1)C1CCCCC1)OC1CC2CC(O)C3CCC4OCC4C3C(OC(O)C3CCCCC3)C(C2)C1

Scaffold Graph level:
CC(CC1CC2CC(C)C3CCC4CCC4C3C(CC(C)C3CCCCC3)C(C1)C2)CC(CC(C)C1CCCCC1)C1CCCCC1

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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, Tetracyclic diterpenoids

NP-Likeness score: 1.707

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Chemical structure download