7,8-Dimethoxy-2-(2-methoxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

PubChem CID: 13963769

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Compound Synonyms	Andrographidine E, NEA96341, 7,8-dimethoxy-2-(2-methoxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one
Ghose Rule	False
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	153.0
Hydrogen Bond Donor Count	4.0
Pfizer 3 75 Rule	True
Scaffold Graph Level	CC1CC(C2CCCCC2)CC2CCCC(CC3CCCCC3)C12
Np Classifier Class	Flavones
Deep Smiles	OCCOCOcccOC))ccc6c=O)cco6)cccccc6OC)))))))))))))OC)))))))CCC6O))O))O
Heavy Atom Count	35.0
Classyfire Class	Flavonoids
Scaffold Graph Node Level	OC1CC(C2CCCCC2)OC2CCCC(OC3CCCCO3)C12
Classyfire Subclass	Flavonoid glycosides
Isotope Atom Count	0.0
Molecular Complexity	760.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	0.0
Iupac Name	7,8-dimethoxy-2-(2-methoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Prediction Hob	0.0
Veber Rule	False
Classyfire Superclass	Phenylpropanoids and polyketides
Xlogp	0.9
Gsk 4 400 Rule	False
Molecular Formula	C24H26O11
Scaffold Graph Node Bond Level	O=c1cc(-c2ccccc2)oc2cccc(OC3CCCCO3)c12
Prediction Swissadme	0.0
Inchi Key	KJWPVIVMWLREST-UHFFFAOYSA-N
Silicos It Class	Moderately soluble
Fcsp3	0.375
Rotatable Bond Count	7.0
Synonyms	andrographidine e
Esol Class	Soluble
Functional Groups	CO, c=O, cOC, cOC(C)OC, coc
Compound Name	7,8-Dimethoxy-2-(2-methoxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one
Prediction Hob Swissadme	0.0
Exact Mass	490.148
Formal Charge	0.0
Monoisotopic Mass	490.148
Hydrogen Bond Acceptor Count	11.0
Molecular Weight	490.5
Gi Absorption	False
Covalent Unit Count	1.0
Total Atom Stereocenter Count	5.0
Total Bond Stereocenter Count	0.0
Lipinski Rule Of 5	True
Esol	-2.851643914285715
Inchi	InChI=1S/C24H26O11/c1-30-13-7-5-4-6-11(13)14-8-12(26)18-15(9-16(31-2)22(32-3)23(18)33-14)34-24-21(29)20(28)19(27)17(10-25)35-24/h4-9,17,19-21,24-25,27-29H,10H2,1-3H3
Smiles	COC1=CC=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3OC4C(C(C(C(O4)CO)O)O)O)OC)OC
Np Classifier Biosynthetic Pathway	Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count	0.0
Egan Rule	False
Np Classifier Superclass	Flavonoids

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14. Outgoing r'ship FOUND_IN to/from Andrographis Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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45. Outgoing r'ship FOUND_IN to/from Vitex Paniculata (Plant) Rel Props:Reference:
46. Outgoing r'ship FOUND_IN to/from Wendlandia Paniculata (Plant) Rel Props:Reference:

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7,8-Dimethoxy-2-(2-methoxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

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Phytochemical Properties

Associated Connections 46

Plant Connections 46