Summary

IMPPAT Phytochemical identifier: IMPHY001537

Phytochemical name: 10-Deacetylbaccatin III

Synonymous chemical names:
10-deacetyl baccatin 3, 10-deacetylbaccatin iii, 10-deacetylbaccatine iii

External chemical identifiers:
CID:154272, ChEMBL:CHEMBL393912, ChEBI:18193, ZINC:ZINC000004102178, FDASRS:4K6EWW2Z45, SureChEMBL:SCHEMBL33495, MolPort-002-518-397

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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](O)C(=C(C2(C)C)[C@H](C1=O)O)C)C)O

InChI:
InChI=1S/C29H36O10/c1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30/h6-10,17-19,21-22,24,31-33,36H,11-13H2,1-5H3/t17-,18-,19+,21+,22-,24-,27+,28-,29+/m0/s1

InChIKey:
YWLXLRUDGLRYDR-ZHPRIASZSA-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]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, cC(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1C2CCC=C(CC(=O)C3CCC4OCC4C31)C2)c1ccccc1

Scaffold Graph/Node level:
OC1CC2CCCC(C2)C(OC(O)C2CCCCC2)C2C1CCC1OCC12

Scaffold Graph level:
CC(CC1C2CCCC(CC(C)C3CCC4CCC4C31)C2)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: 2.8

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Chemical structure download