Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002488

Phytochemical name: Amorphigenin

Synonymous chemical names:
amorphigenin

External chemical identifiers:
CID:CID_92207, ChEMBL:CHEMBL465552, ZINC:ZINC000003947515, SureChEMBL:SCHEMBL74859, MolPort-002-515-316

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Chemical structure information

SMILES:
OCC(=C)[C@@H]1Oc2c(C1)c1O[C@@H]3COc4c([C@@H]3C(=O)c1cc2)cc(c(c4)OC)OC

InChI:
InChI=1S/C23H22O7/c1-11(9-24)16-7-14-15(29-16)5-4-12-22(25)21-13-6-18(26-2)19(27-3)8-17(13)28-10-20(21)30-23(12)14/h4-6,8,16,20-21,24H,1,7,9-10H2,2-3H3/t16-,20-,21+/m1/s1

InChIKey:
ZJMLELXRQUXRIU-HBGVWJBISA-N

DeepSMILES:
OCC=C)[C@@H]OccC5)cO[C@@H]COcc[C@@H]6C=O)c%10cc%14)))))cccc6)OC)))OC

Functional groups:
CO, C=C(C)C, cOC, cC(=O)C

Link to spectral information:
MSBNK-Washington_State_Univ-BML80730, MSBNK-Washington_State_Univ-BML80733, MSBNK-Washington_State_Univ-BML80732, MSBNK-Washington_State_Univ-BML80731, MSBNK-Washington_State_Univ-BML00231, MSBNK-Washington_State_Univ-BML00205, MSBNK-Washington_State_Univ-BML00192, MSBNK-Washington_State_Univ-BML00178, MSBNK-Washington_State_Univ-BML00164, MSBNK-Washington_State_Univ-BML00218

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccc3c(c2OC2COc4ccccc4C12)CCO3

Scaffold Graph/Node level:
OC1C2CCC3OCCC3C2OC2COC3CCCCC3C21

Scaffold Graph level:
CC1C2CCC3CCCC3C2CC2CCC3CCCCC3C21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Rotenoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Rotenoids

NP-Likeness score: 1.946

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Chemical structure download