Shinflavanone

PubChem CID: 197678

Connections displayed (default: 10).

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Compound Synonyms	Shinflavanone, 157414-03-4, (2S)-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8,8-dimethyl-2,3-dihydropyrano[2,3-f]chromen-4-one, (2S)-4'-Hydroxy-3'-prenyl-6'',6''-dimethylpyrano[2'',3'':7,8]flavanone, CHEMBL590635, SCHEMBL14100974, DTXSID80166259, CHEBI:175117, BDBM50267182, LMPK12140058, (2S)-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8,8-dimethyl-2,3-dihydropyrano[2,3-]chromen-4-one
Ghose Rule	False
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	55.8
Hydrogen Bond Donor Count	1.0
Pfizer 3 75 Rule	False
Scaffold Graph Level	CC1CC(C2CCCCC2)CC2C1CCC1CCCCC12
Np Classifier Class	Flavanones
Deep Smiles	CC=CCcccccc6O))))[C@@H]CC=O)ccO6)cC=CCOc6cc%10))))C)C)))))))))))))))C
Heavy Atom Count	29.0
Classyfire Class	Flavonoids
Scaffold Graph Node Level	OC1CC(C2CCCCC2)OC2C1CCC1OCCCC12
Classyfire Subclass	Flavans
Isotope Atom Count	0.0
Molecular Complexity	674.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	1.0
Uniprot Id	P18031, P14679, Q16236
Iupac Name	(2S)-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8,8-dimethyl-2,3-dihydropyrano[2,3-f]chromen-4-one
Prediction Hob	1.0
Veber Rule	True
Classyfire Superclass	Phenylpropanoids and polyketides
Target Id	NPT178
Xlogp	5.4
Gsk 4 400 Rule	False
Molecular Formula	C25H26O4
Scaffold Graph Node Bond Level	O=C1CC(c2ccccc2)Oc2c1ccc1c2C=CCO1
Prediction Swissadme	0.0
Inchi Key	NEIURIYDQMKXIG-QHCPKHFHSA-N
Silicos It Class	Poorly soluble
Fcsp3	0.32
Rotatable Bond Count	3.0
Synonyms	shinflavanone
Esol Class	Moderately soluble
Functional Groups	CC=C(C)C, cC(C)=O, cC=CC, cO, cOC
Compound Name	Shinflavanone
Prediction Hob Swissadme	0.0
Exact Mass	390.183
Formal Charge	0.0
Monoisotopic Mass	390.183
Hydrogen Bond Acceptor Count	4.0
Molecular Weight	390.5
Gi Absorption	True
Covalent Unit Count	1.0
Total Atom Stereocenter Count	1.0
Total Bond Stereocenter Count	0.0
Lipinski Rule Of 5	True
Esol	-5.771176696551724
Inchi	InChI=1S/C25H26O4/c1-15(2)5-6-16-13-17(7-9-20(16)26)23-14-21(27)18-8-10-22-19(24(18)28-23)11-12-25(3,4)29-22/h5,7-13,23,26H,6,14H2,1-4H3/t23-/m0/s1
Smiles	CC(=CCC1=C(C=CC(=C1)[C@@H]2CC(=O)C3=C(O2)C4=C(C=C3)OC(C=C4)(C)C)O)C
Np Classifier Biosynthetic Pathway	Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count	0.0
Egan Rule	True
Np Classifier Superclass	Flavonoids

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13. Outgoing r'ship FOUND_IN to/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
14. Outgoing r'ship FOUND_IN to/from Glycyrrhiza Inflata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
15. Outgoing r'ship FOUND_IN to/from Glycyrrhiza Kansuensis (Plant) Rel Props:Reference:
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21. Outgoing r'ship FOUND_IN to/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
22. Outgoing r'ship FOUND_IN to/from Glycyrrhiza Yunnanensis (Plant) Rel Props:Reference:
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42. Outgoing r'ship FOUND_IN to/from Ulmus Glabra (Plant) Rel Props:Reference:
43. Outgoing r'ship FOUND_IN to/from Waldheimia Glabra (Plant) Rel Props:Reference:

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Shinflavanone

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Phytochemical Properties

Associated Connections 43

Plant Connections 43