Summary

IMPPAT Phytochemical identifier: IMPHY015081

Phytochemical name: Taraxasterol

Synonymous chemical names:
taraxasterol

External chemical identifiers:
CID:115250, ChEBI:9401, ZINC:ZINC000004027386, FDASRS:64SK2ERN9P, SureChEMBL:SCHEMBL222272, MolPort-027-835-585

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Chemical structure information

SMILES:
C=C1CC[C@]2([C@H]([C@@H]1C)[C@H]1CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C

InChI:
InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21-,22+,23-,24+,25-,27-,28+,29-,30-/m1/s1

InChIKey:
XWMMEBCFHUKHEX-ZJJHUPNDSA-N

DeepSMILES:
C=CCC[C@][C@H][C@@H]6C))[C@H]CC[C@H][C@@][C@@]6CC%10))C))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))))C

Functional groups:
C=C(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2CCC3C(CCC4C5CCCCC5CCC43)C2C1

Scaffold Graph/Node level:
CC1CCC2CCC3C(CCC4C5CCCCC5CCC43)C2C1

Scaffold Graph level:
CC1CCC2CCC3C(CCC4C5CCCCC5CCC43)C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Ursane and Taraxastane triterpenoids

NP-Likeness score: 3.223

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Chemical structure download