Summary

IMPPAT Phytochemical identifier: IMPHY000374

Phytochemical name: Solafuranone

Synonymous chemical names:
solafuranone

External chemical identifiers:
CID:11107208, ZINC:ZINC000014710998

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Chemical structure information

SMILES:
O=C1C[C@H](C(O1)(C)C)Cc1c(C)cccc1C

InChI:
InChI=1S/C15H20O2/c1-10-6-5-7-11(2)13(10)8-12-9-14(16)17-15(12,3)4/h5-7,12H,8-9H2,1-4H3/t12-/m1/s1

InChIKey:
QKYZHMPSCAJJNT-GFCCVEGCSA-N

DeepSMILES:
O=CC[C@H]CO5)C)C))CccC)cccc6C

Functional groups:
COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(Cc2ccccc2)CO1

Scaffold Graph/Node level:
OC1CC(CC2CCCCC2)CO1

Scaffold Graph level:
CC1CCC(CC2CCCCC2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Xylenes

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Secoeudesmane sesquiterpenoids, Spirovetivane sesquiterpenoids

NP-Likeness score: 1.086

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Chemical structure download