Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID003914

Phytochemical name: Davanafuran

Synonymous chemical names:
davanafuran, Davanafuran,cis-, cis-davanafuran

External chemical identifiers:
CID:CID_6427516

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Chemical structure information

SMILES:
C=C[C@@]1(C)CCC(O1)[C@@H](c1ccco1)C

InChI:
InChI=1S/C13H18O2/c1-4-13(3)8-7-12(15-13)10(2)11-6-5-9-14-11/h4-6,9-10,12H,1,7-8H2,2-3H3/t10-,12?,13+/m1/s1

InChIKey:
WBNXESGNGNWXSU-VBUNGHGYSA-N

DeepSMILES:
C=C[C@@]C)CCCO5)[C@@H]cccco5)))))C

Functional groups:
C=CC, coc, COC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1coc(CC2CCCO2)c1

Scaffold Graph/Node level:
C1COC(CC2CCCO2)C1

Scaffold Graph level:
C1CCC(CC2CCCC2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Heteroaromatic compounds

NP Classifier Biosynthetic pathway: Polyketides, Terpenoids

NP Classifier Superclass: Cyclic polyketides

NP Classifier Class: Furans

NP-Likeness score: 1.6

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Chemical structure download