Summary

IMPPAT Phytochemical identifier: IMPHY002778

Phytochemical name: Baccatin

Synonymous chemical names:
baccatin

External chemical identifiers:
CID:101316887

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Chemical structure information

SMILES:
O[C@@H]1C[C@@]2(C)[C@H](C([C@H]1O)(C)C)CC[C@@]1([C@@H]2CC[C@@]2(C31OOC1([C@H]2CC(C)(C)CC1)C=C3)C)C

InChI:
InChI=1S/C29H46O4/c1-23(2)12-13-28-14-15-29(33-32-28)26(6)10-8-19-24(3,4)22(31)18(30)16-25(19,5)20(26)9-11-27(29,7)21(28)17-23/h14-15,18-22,30-31H,8-13,16-17H2,1-7H3/t18-,19+,20-,21+,22+,25+,26-,27+,28?,29?/m1/s1

InChIKey:
FMQSPIDOGLAJKQ-GPFIYXOFSA-N

DeepSMILES:
O[C@@H]C[C@@]C)[C@H]C[C@H]6O))C)C))CC[C@@][C@@H]6CC[C@@]C6OOC[C@H]6CCC)C)CC6)))))C=C6))))))C)))))C

Functional groups:
CC=CC, CO, COOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC23OOC14CCCCC4C2CCC1C2CCCCC2CCC13

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC34CCC12OO4

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC34CCC12CC4

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesterterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Taraxerane triterpenoids

NP-Likeness score: 2.514

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Chemical structure download