Summary

IMPPAT Phytochemical identifier: IMPHY000765

Phytochemical name: 1-Methoxyphaseollidin

Synonymous chemical names:
1-methoxyphaseollidin

External chemical identifiers:
CID:480873, ChEMBL:CHEMBL1726462, ChEBI:175554, ZINC:ZINC000005854607, MolPort-046-508-966

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Chemical structure information

SMILES:
COc1cc(O)cc2c1[C@@H]1Oc3c([C@@H]1CO2)ccc(c3CC=C(C)C)O

InChI:
InChI=1S/C21H22O5/c1-11(2)4-5-14-16(23)7-6-13-15-10-25-18-9-12(22)8-17(24-3)19(18)21(15)26-20(13)14/h4,6-9,15,21-23H,5,10H2,1-3H3/t15-,21+/m0/s1

InChIKey:
YKTZRMXYANFKQR-YCRPNKLZSA-N

DeepSMILES:
COcccO)ccc6[C@@H]Occ[C@@H]5CO9)))cccc6CC=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: Pterocarpan

NP-Likeness score: 2.705

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Chemical structure download