Summary

IMPPAT Phytochemical identifier: IMPHY008525

Phytochemical name: Fuerstione

Synonymous chemical names:
fuerstione

External chemical identifiers:
CID:90475307, ZINC:ZINC000085967859

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Chemical structure information

SMILES:
OC1=C2C(=CC=C3[C@]2(C)CCCC3(C)C)C=C(C1=O)C(O)(C)C

InChI:
InChI=1S/C20H26O3/c1-18(2)9-6-10-20(5)14(18)8-7-12-11-13(19(3,4)23)16(21)17(22)15(12)20/h7-8,11,22-23H,6,9-10H2,1-5H3/t20-/m0/s1

InChIKey:
DNBZCESBSWEQIX-FQEVSTJZSA-N

DeepSMILES:
OC=CC=CC=C[C@]6C)CCCC6C)C)))))))))C=CC6=O))CO)C)C

Functional groups:
CC1=CC=C2C=C(C)C(=O)C(O)=C2C1, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2=CC=C3CCCCC3C2=C1

Scaffold Graph/Node level:
OC1CCC2CCC3CCCCC3C2C1

Scaffold Graph level:
CC1CCC2CCC3CCCCC3C2C1

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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: Abeoabietane diterpenoids

NP-Likeness score: 2.371

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Chemical structure download