Summary

IMPPAT Phytochemical identifier: IMPHY005024

Phytochemical name: 19-Hydroxybaccatin III

Synonymous chemical names:
19-hydroxybaccatin iii

External chemical identifiers:
CID:5318151, ChEMBL:CHEMBL447792, ZINC:ZINC000044306213, MolPort-035-705-797

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Chemical structure information

SMILES:
OC[C@]12[C@@H](O)C[C@@H]3[C@]([C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(C(C(=C(C)[C@H](C2)O)[C@H](C1=O)OC(=O)C)(C)C)O)(CO3)OC(=O)C

InChI:
InChI=1S/C31H38O12/c1-15-19(35)12-31(39)26(42-27(38)18-9-7-6-8-10-18)24-29(13-32,20(36)11-21-30(24,14-40-21)43-17(3)34)25(37)23(41-16(2)33)22(15)28(31,4)5/h6-10,19-21,23-24,26,32,35-36,39H,11-14H2,1-5H3/t19-,20-,21+,23+,24-,26-,29+,30-,31+/m0/s1

InChIKey:
SYDMVWLQJZBPIU-VHLOTGQHSA-N

DeepSMILES:
OC[C@@][C@@H]O)C[C@@H][C@][C@H]6[C@H]OC=O)cccccc6))))))))[C@]CC=CC)[C@H]C6)O)))[C@H]C%12=O))OC=O)C)))))C)C))O))))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: 2.774

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Chemical structure download