(2S)-7-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one

PubChem CID: 7330517

Connections displayed (default: 10).

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Compound Synonyms	77263-08-2, CHEMBL558103, SCHEMBL12672559, AKOS040763699, 4H-1-Benzopyran-4-one, 2,3-dihydro-7-hydroxy-2-[4-hydroxy-3-(3-methyl-2-buten-1-yl)phenyl]-, (2S)-
Ghose Rule	True
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	66.8
Hydrogen Bond Donor Count	2.0
Pfizer 3 75 Rule	False
Scaffold Graph Level	CC1CC(C2CCCCC2)CC2CCCCC12
Np Classifier Class	Flavanones
Deep Smiles	CC=CCcccccc6O))))[C@@H]CC=O)ccO6)cccc6))O)))))))))))))C
Heavy Atom Count	24.0
Classyfire Class	Flavonoids
Scaffold Graph Node Level	OC1CC(C2CCCCC2)OC2CCCCC12
Classyfire Subclass	Flavans
Isotope Atom Count	0.0
Molecular Complexity	482.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	1.0
Uniprot Id	P11511, P18031, Q16236, P14679
Iupac Name	(2S)-7-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one
Prediction Hob	1.0
Veber Rule	True
Classyfire Superclass	Phenylpropanoids and polyketides
Target Id	NPT441, NPT178
Xlogp	4.1
Gsk 4 400 Rule	False
Molecular Formula	C20H20O4
Scaffold Graph Node Bond Level	O=C1CC(c2ccccc2)Oc2ccccc21
Prediction Swissadme	0.0
Inchi Key	NLTOTZSPOYWSSP-IBGZPJMESA-N
Silicos It Class	Moderately soluble
Fcsp3	0.25
Logs	-4.055
Rotatable Bond Count	3.0
Logd	3.57
Synonyms	abssinone ii
Esol Class	Moderately soluble
Functional Groups	CC=C(C)C, cC(C)=O, cO, cOC
Compound Name	(2S)-7-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one
Prediction Hob Swissadme	0.0
Exact Mass	324.136
Formal Charge	0.0
Monoisotopic Mass	324.136
Hydrogen Bond Acceptor Count	4.0
Molecular Weight	324.4
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	-4.6817312
Inchi	InChI=1S/C20H20O4/c1-12(2)3-4-13-9-14(5-8-17(13)22)19-11-18(23)16-7-6-15(21)10-20(16)24-19/h3,5-10,19,21-22H,4,11H2,1-2H3/t19-/m0/s1
Smiles	CC(=CCC1=C(C=CC(=C1)[C@@H]2CC(=O)C3=C(O2)C=C(C=C3)O)O)C
Nring	3.0
Np Classifier Biosynthetic Pathway	Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count	0.0
Egan Rule	True
Np Classifier Superclass	Flavonoids

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12. Outgoing r'ship FOUND_IN to/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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50. Outgoing r'ship FOUND_IN to/from Ulmus Glabra (Plant) Rel Props:Reference:
51. Outgoing r'ship FOUND_IN to/from Waldheimia Glabra (Plant) Rel Props:Reference:

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(2S)-7-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one

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Phytochemical Properties

Associated Connections 51

Plant Connections 51