Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID016349

Phytochemical name: Baccatin IV

Synonymous chemical names:
baccatin iv

External chemical identifiers:
CID:CID_15275710, ZINC:ZINC000067911565, MolPort-005-945-407

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Chemical structure information

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

InChI:
InChI=1S/C32H44O14/c1-14-21(41-15(2)33)12-32(39)28(45-19(6)37)26-30(10,22(42-16(3)34)11-23-31(26,13-40-23)46-20(7)38)27(44-18(5)36)25(43-17(4)35)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:
CCJGGIKEFAWREN-WBPIOOJSSA-N

DeepSMILES:
CC=O)O[C@H]C[C@@]O)[C@@H]OC=O)C)))[C@@H][C@@]CO[C@@H]4C[C@@H][C@]8[C@H][C@@H]C=C%16C))C%14C)C)))OC=O)C))))OC=O)C))))C))OC=O)C))))))))OC=O)C

Functional groups:
CC(=O)OC, CO, COC, CC(=C(C)C)C

Link to spectral information:
MSBNK-RIKEN_ReSpect-PM000828

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCC3CCC4OCC4C3CC(CC1)C2

Scaffold Graph/Node level:
C1CC2CCC3CCC4OCC4C3CC(C1)C2

Scaffold Graph level:
C1CC2CCC3CCC4CCC4C3CC(C1)C2

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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

NP-Likeness score: 2.762

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Chemical structure download