Summary

IMPPAT Phytochemical identifier: IMPHY006635

Phytochemical name: Baccatin III

Synonymous chemical names:
baccatin iii, baccatine iii

External chemical identifiers:
CID:65366, ChEMBL:CHEMBL288043, ChEBI:32898, ZINC:ZINC000004102268, FDASRS:40K5PZ0K67, SureChEMBL:SCHEMBL3118475, MolPort-003-940-535

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Chemical structure information

SMILES:
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@@H]3[C@]([C@H]2[C@@H]([C@]2(C(C1=C(C)[C@@H](O)C2)(C)C)O)OC(=O)c1ccccc1)(CO3)OC(=O)C

InChI:
InChI=1S/C31H38O11/c1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(35)12-21-30(24,14-39-21)42-17(3)33)25(36)23(40-16(2)32)22(15)28(31,4)5/h7-11,19-21,23-24,26,34-35,38H,12-14H2,1-6H3/t19-,20-,21+,23+,24-,26-,29+,30-,31+/m0/s1

InChIKey:
OVMSOCFBDVBLFW-VHLOTGQHSA-N

DeepSMILES:
CC=O)O[C@H]C=O)[C@]C)[C@@H]O)C[C@@H][C@][C@H]6[C@@H][C@]CC%12=CC)[C@@H]O)C6))))C)C))O))OC=O)cccccc6))))))))))CO4))OC=O)C

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: 2.731

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Chemical structure download