Summary

IMPPAT Phytochemical identifier: IMPHY002124

Phytochemical name: Xanthoperol

Synonymous chemical names:
xanthoperol

External chemical identifiers:
CID:12305710, ChEMBL:CHEMBL519237, ZINC:ZINC000013302607, SureChEMBL:SCHEMBL13532268

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Chemical structure information

SMILES:
O=C1C(=O)c2cc(C(C)C)c(cc2[C@@]2([C@@H]1C(C)(C)CCC2)C)O

InChI:
InChI=1S/C20H26O3/c1-11(2)12-9-13-14(10-15(12)21)20(5)8-6-7-19(3,4)18(20)17(23)16(13)22/h9-11,18,21H,6-8H2,1-5H3/t18-,20+/m0/s1

InChIKey:
KVTOPOITUALWOF-AZUAARDMSA-N

DeepSMILES:
O=CC=O)cccCC)C))ccc6[C@@][C@@H]%10CC)C)CCC6)))))C))))O

Functional groups:
cC(=O)C(C)=O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C(=O)C2CCCCC2c2ccccc21

Scaffold Graph/Node level:
OC1C(O)C2CCCCC2C2CCCCC12

Scaffold Graph level:
CC1C(C)C2CCCCC2C2CCCCC12

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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: Abietane diterpenoids, Secoabietane diterpenoids, Tetracyclic diterpenoids

NP-Likeness score: 2.141

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Chemical structure download