Cicerin

PubChem CID: 46881084

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Compound Synonyms	cicerin, (3R,3S)-onogenin, 12751-00-7, CHEMBL1088034, CHEBI:174460, DTXSID901129133, 5,7-Dihydroxy-2'-methoxy-4',5'-methylenedioxyisoflavanone, 4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-3-(6-methoxy-1,3-benzodioxol-5-yl)-, 5,7-dihydroxy-3-(6-methoxy-1,3-benzodioxol-5-yl)-2,3-dihydrochromen-4-one, 5,7-dihydroxy-3-(6-methoxy-2H-1,3-benzodioxol-5-yl)-3,4-dihydro-2H-1-benzopyran-4-one
Ghose Rule	True
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	94.5
Hydrogen Bond Donor Count	2.0
Pfizer 3 75 Rule	True
Scaffold Graph Level	CC1C2CCCCC2CCC1C1CCC2CCCC2C1
Np Classifier Class	Isoflavanones
Deep Smiles	COcccOCOc5cc9CCOccC6=O))cO)ccc6)O
Heavy Atom Count	24.0
Classyfire Class	Isoflavonoids
Description	Constituent of Cicer arietinum (chickpea). Cicerin is found in pulses.
Scaffold Graph Node Level	OC1C(C2CCC3OCOC3C2)COC2CCCCC21
Classyfire Subclass	O-methylated isoflavonoids
Isotope Atom Count	0.0
Molecular Complexity	484.0
Database Name	cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	0.0
Iupac Name	5,7-dihydroxy-3-(6-methoxy-1,3-benzodioxol-5-yl)-2,3-dihydrochromen-4-one
Prediction Hob	1.0
Class	Isoflavonoids
Veber Rule	True
Classyfire Superclass	Phenylpropanoids and polyketides
Xlogp	2.7
Superclass	Phenylpropanoids and polyketides
Subclass	O-methylated isoflavonoids
Gsk 4 400 Rule	True
Molecular Formula	C17H14O7
Scaffold Graph Node Bond Level	O=C1c2ccccc2OCC1c1ccc2c(c1)OCO2
Prediction Swissadme	0.0
Inchi Key	MNXNLFUKHPLPES-UHFFFAOYSA-N
Silicos It Class	Soluble
Fcsp3	0.2352941176470588
Logs	-4.26
Rotatable Bond Count	2.0
Logd	2.766
Synonyms	2-Chloro-1-cyclopentanone, 2-chloro-Cyclopentanone, 2-Chlorocyclopentan-one, 2-chlorocyclopentanone, 5,7-Dihydroxy-2'-methoxy-4',5'-methylenedioxyisoflavanone, Alpha-chlorocyclopentanone, Cicerin, Cyclopentanone, 2-chloro-, (3R3S)-Onogenin, 2-chloro-1-Cyclopentanone, 2-Chlorocyclopentanone, alpha-Chlorocyclopentanone, cicerin
Esol Class	Soluble
Functional Groups	c1cOCO1, cC(C)=O, cO, cOC
Compound Name	Cicerin
Kingdom	Organic compounds
Prediction Hob Swissadme	0.0
Exact Mass	330.074
Formal Charge	0.0
Monoisotopic Mass	330.074
Hydrogen Bond Acceptor Count	7.0
Molecular Weight	330.29
Gi Absorption	True
Covalent Unit Count	1.0
Total Atom Stereocenter Count	1.0
Total Bond Stereocenter Count	0.0
Molecular Framework	Aromatic heteropolycyclic compounds
Lipinski Rule Of 5	True
Esol	-3.8268104
Inchi	InChI=1S/C17H14O7/c1-21-12-5-14-13(23-7-24-14)4-9(12)10-6-22-15-3-8(18)2-11(19)16(15)17(10)20/h2-5,10,18-19H,6-7H2,1H3
Smiles	COC1=CC2=C(C=C1C3COC4=CC(=CC(=C4C3=O)O)O)OCO2
Nring	4.0
Np Classifier Biosynthetic Pathway	Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count	0.0
Egan Rule	True
Taxonomy Direct Parent	2'-O-methylated isoflavonoids
Np Classifier Superclass	Isoflavonoids

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6. Outgoing r'ship FOUND_IN to/from Bruguiera Parviflora (Plant) Rel Props:Reference:
7. Outgoing r'ship FOUND_IN to/from Cicer Arietinum (Plant) Rel Props:Reference:ISBN:9788172363178
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42. Outgoing r'ship FOUND_IN to/from Dalbergia Variabilis (Plant) Rel Props:Reference:
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48. Outgoing r'ship FOUND_IN to/from Geijera Parviflora (Plant) Rel Props:Reference:
49. Outgoing r'ship FOUND_IN to/from Ginsoga Parviflora (Plant) Rel Props:Reference:
50. Outgoing r'ship FOUND_IN to/from Glycosmis Parviflora (Plant) Rel Props:Reference:
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61. Outgoing r'ship FOUND_IN to/from Sterculia Parviflora (Plant) Rel Props:Reference:
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63. Outgoing r'ship FOUND_IN to/from Vinca Parviflora (Plant) Rel Props:Reference:
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Phytochemical Properties

Associated Connections 64

Plant Connections 64