Summary

IMPPAT Phytochemical identifier: IMPHY007426

Phytochemical name: Taraxerone

Synonymous chemical names:
taraxerone

External chemical identifiers:
CID:92785, ChEMBL:CHEMBL519077, ChEBI:67826, ZINC:ZINC000004104836, FDASRS:VC7U2M012Z, SureChEMBL:SCHEMBL3155249, MolPort-039-052-487

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Chemical structure information

SMILES:
O=C1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@@]2(C1=CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)C)C

InChI:
InChI=1S/C30H48O/c1-25(2)17-18-27(5)13-9-21-29(7)14-10-20-26(3,4)24(31)12-16-28(20,6)22(29)11-15-30(21,8)23(27)19-25/h9,20,22-23H,10-19H2,1-8H3/t20-,22+,23+,27-,28-,29-,30+/m0/s1

InChIKey:
DBCAVZSSFGIHQZ-YLAYQGCQSA-N

DeepSMILES:
O=CCC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@@]C6=CC[C@@][C@H]6CCC)C)CC6)))))C)))))C)))))C)))))C

Functional groups:
CC(C)=O, CC=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C(CCC3C4=CCC5CCCCC5C4CCC32)C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1

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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: 2.981

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Chemical structure download