Summary

IMPPAT Phytochemical identifier: IMPHY002222

Phytochemical name: 1-Hydroxybaccatin I

Synonymous chemical names:
1-beta-hydroxybaccatin i, 1beta-hydroxybaccatin i

External chemical identifiers:
CID:14466616, ChEMBL:CHEMBL420772, ZINC:ZINC000026467328, SureChEMBL:SCHEMBL43784, MolPort-039-338-182

---

Chemical structure information

SMILES:
CC(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)C)[C@@H]3[C@@]4(CO4)[C@@H](OC(=O)C)C[C@@H]([C@]3([C@H]([C@@H](C(=C1C)C2(C)C)OC(=O)C)OC(=O)C)C)OC(=O)C

InChI:
InChI=1S/C32H44O14/c1-14-21(41-15(2)33)12-32(39)28(46-20(7)38)26-30(10,22(42-16(3)34)11-23(43-17(4)35)31(26)13-40-31)27(45-19(6)37)25(44-18(5)36)24(14)29(32,8)9/h21-23,25-28,39H,11-13H2,1-10H3/t21-,22-,23-,25+,26-,27-,28-,30+,31+,32+/m0/s1

InChIKey:
LUTPIRPNUNHFEV-MBMCFSISSA-N

DeepSMILES:
CC=O)O[C@H]C[C@@]O)[C@@H]OC=O)C)))[C@@H][C@@]CO3))[C@@H]OC=O)C)))C[C@@H][C@]6[C@H][C@@H]C=C%14C))C%12C)C)))OC=O)C))))OC=O)C))))C))OC=O)C

Functional groups:
CC(=O)OC, CC(C)=C(C)C, CO, C[C@@]1(C)CO1

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCC3CCCC4(CO4)C3CC(CC1)C2

Scaffold Graph/Node level:
C1CC2CCC3CCCC4(CO4)C3CC(C1)C2

Scaffold Graph level:
C1CC2CCC3CCCC4(CC4)C3CC(C1)C2

---

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

NP-Likeness score: 2.457

---

Chemical structure download