Dalspinosin

PubChem CID: 14185735

Connections displayed (default: 10).

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Compound Synonyms	Dalspinosin, Junipegenin B, 5,7-Dihydroxy-6,3',4'-trimethoxyisoflavone, 3-(3,4-dimethoxyphenyl)-5,7-dihydroxy-6-methoxychromen-4-one, LMPK12050406, 7-O-beta-D-apiofuranosyl-(1-6)-beta-D-glucopyranoside
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	CC1C2CCCCC2CCC1C1CCCCC1
Np Classifier Class	Isoflavones
Deep Smiles	COcccccc6OC)))))ccoccc6=O))cO)ccc6)O))OC
Heavy Atom Count	25.0
Classyfire Class	Isoflavonoids
Scaffold Graph Node Level	OC1C(C2CCCCC2)COC2CCCCC21
Classyfire Subclass	O-methylated isoflavonoids
Isotope Atom Count	0.0
Molecular Complexity	520.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	0.0
Iupac Name	3-(3,4-dimethoxyphenyl)-5,7-dihydroxy-6-methoxychromen-4-one
Prediction Hob	1.0
Veber Rule	True
Classyfire Superclass	Phenylpropanoids and polyketides
Xlogp	2.9
Gsk 4 400 Rule	True
Molecular Formula	C18H16O7
Scaffold Graph Node Bond Level	O=c1c(-c2ccccc2)coc2ccccc12
Prediction Swissadme	0.0
Inchi Key	MZERYTHMEZCPQG-UHFFFAOYSA-N
Silicos It Class	Moderately soluble
Fcsp3	0.1666666666666666
Logs	-4.538
Rotatable Bond Count	4.0
Logd	2.535
Synonyms	dalspinosin, junipegenin b
Esol Class	Moderately soluble
Functional Groups	c=O, cO, cOC, coc
Compound Name	Dalspinosin
Prediction Hob Swissadme	0.0
Exact Mass	344.09
Formal Charge	0.0
Monoisotopic Mass	344.09
Hydrogen Bond Acceptor Count	7.0
Molecular Weight	344.3
Gi Absorption	True
Covalent Unit Count	1.0
Total Atom Stereocenter Count	0.0
Total Bond Stereocenter Count	0.0
Lipinski Rule Of 5	True
Esol	-3.5388778000000007
Inchi	InChI=1S/C18H16O7/c1-22-12-5-4-9(6-13(12)23-2)10-8-25-14-7-11(19)18(24-3)17(21)15(14)16(10)20/h4-8,19,21H,1-3H3
Smiles	COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C(=C(C(=C3)O)OC)O)OC
Nring	3.0
Np Classifier Biosynthetic Pathway	Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count	0.0
Egan Rule	True
Np Classifier Superclass	Isoflavonoids

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Phytochemical Properties

Associated Connections 202

Plant Connections 202