Summary

IMPPAT Phytochemical identifier: IMPHY012575

Phytochemical name: 1-Methoxyficifolinol

Synonymous chemical names:
1-methoxyficifolinol

External chemical identifiers:
CID:480872, ChEBI:69096, ZINC:ZINC000005854719

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Chemical structure information

SMILES:
COc1c2c(OC[C@@H]3[C@H]2Oc2c3cc(c(c2)O)CC=C(C)C)cc(c1CC=C(C)C)O

InChI:
InChI=1S/C26H30O5/c1-14(2)6-8-16-10-18-19-13-30-23-12-21(28)17(9-7-15(3)4)25(29-5)24(23)26(19)31-22(18)11-20(16)27/h6-7,10-12,19,26-28H,8-9,13H2,1-5H3/t19-,26+/m0/s1

InChIKey:
WIEKYGJSRGBBTQ-AFMDSPMNSA-N

DeepSMILES:
COcccOC[C@@H][C@H]6Occ5cccc6)O))CC=CC)C)))))))))))))ccc6CC=CC)C)))))O

Functional groups:
CC=C(C)C, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)OC1c3ccccc3OCC21

Scaffold Graph/Node level:
C1CCC2C(C1)OC1C3CCCCC3OCC21

Scaffold Graph level:
C1CCC2C(C1)CC1C3CCCCC3CCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Furanoisoflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavanones, Pterocarpan

NP-Likeness score: 2.281

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Chemical structure download