Summary

IMPPAT Phytochemical identifier: IMPHY007316

Phytochemical name: cis-threo-Davanafuran

Synonymous chemical names:
cis-(threo)-davanafuran

External chemical identifiers:
CID:91746618, ZINC:ZINC000231130928

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Chemical structure information

SMILES:
C[C@H](c1ccc(o1)C)[C@@H]1CC[C@](O1)(C)C=C

InChI:
InChI=1S/C14H20O2/c1-5-14(4)9-8-13(16-14)11(3)12-7-6-10(2)15-12/h5-7,11,13H,1,8-9H2,2-4H3/t11-,13+,14+/m1/s1

InChIKey:
RZQBBGYIEUNQIV-XBFCOCLRSA-N

DeepSMILES:
C[C@H]cccco5)C)))))[C@@H]CC[C@]O5)C)C=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

NP Classifier Superclass: Cyclic polyketides

NP Classifier Class: Furans

NP-Likeness score: 1.603

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Chemical structure download