Summary

IMPPAT Phytochemical identifier: IMPHY001597

Phytochemical name: 10-Deacetyltaxol

Synonymous chemical names:
10-deacetyltaxol

External chemical identifiers:
CID:155831, ChEMBL:CHEMBL302324, ZINC:ZINC000094303247, FDASRS:B77R96LJLK, SureChEMBL:SCHEMBL13043169, MolPort-035-705-503

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Chemical structure information

SMILES:
CC(=O)O[C@@]12CO[C@@H]1C[C@@H]([C@@]1([C@@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@@H]([C@H](c3ccccc3)NC(=O)c3ccccc3)O)C(=C(C2(C)C)[C@H](C1=O)O)C)C)O

InChI:
InChI=1S/C45H49NO13/c1-24-29(57-41(54)35(50)33(26-15-9-6-10-16-26)46-39(52)27-17-11-7-12-18-27)22-45(55)38(58-40(53)28-19-13-8-14-20-28)36-43(5,37(51)34(49)32(24)42(45,3)4)30(48)21-31-44(36,23-56-31)59-25(2)47/h6-20,29-31,33-36,38,48-50,55H,21-23H2,1-5H3,(H,46,52)/t29-,30-,31+,33-,34+,35+,36-,38-,43+,44-,45+/m0/s1

InChIKey:
TYLVGQKNNUHXIP-MHHARFCSSA-N

DeepSMILES:
CC=O)O[C@@]CO[C@@H]4C[C@@H][C@@][C@@H]8[C@H]OC=O)cccccc6))))))))[C@]O)C[C@H]OC=O)[C@@H][C@H]cccccc6))))))NC=O)cccccc6)))))))))O))))C=CC6C)C))[C@H]C%10=O))O)))C)))))))C))O

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: 1.874

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Chemical structure download