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Gravelliferone

PubChem CID: 14133589

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Compound Synonyms Gravelliferone, 21316-80-3, CHEMBL5177258, 7-hydroxy-3-(2-methylbut-3-en-2-yl)-6-(3-methylbut-2-enyl)chromen-2-one, 2H-1-Benzopyran-2-one, 3-(1,1-dimethyl-2-propen-1-yl)-7-hydroxy-6-(3-methyl-2-buten-1-yl)-, Gravelliferone methyl ether, DTXSID90556369, CHEBI:174840, BDBM50591783, AKOS040735342, NS00094854, 3-(1,1-Dimethylallyl)-7-hydroxy-6-(3-methyl-2-butenyl)coumarin, 8CI, 3-(1,1-Dimethyl-2-propenyl)-7-hydroxy-6-(3-methyl-2-butenyl)-2H-1-benzopyran-2-one, 9CI, 7-Hydroxy-3-(2-methylbut-3-en-2-yl)-6-(3-methylbut-2-en-1-yl)-2H-1-benzopyran-2-one, 7-hydroxy-6-(3-methylbut-2-en-1-yl)-3-(2-methylbut-3-en-2-yl)-2H-chromen-2-one
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 46.5
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CCC2CCCCC2C1
Np Classifier Class Pyranocoumarins, Simple coumarins
Deep Smiles C=CCcccccCC=CC)C))))ccc6oc%10=O)))))O)))))))C)C
Heavy Atom Count 22.0
Classyfire Class Coumarins and derivatives
Scaffold Graph Node Level OC1CCC2CCCCC2O1
Classyfire Subclass Hydroxycoumarins
Isotope Atom Count 0.0
Molecular Complexity 509.0
Database Name cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P22309
Iupac Name 7-hydroxy-3-(2-methylbut-3-en-2-yl)-6-(3-methylbut-2-enyl)chromen-2-one
Prediction Hob 1.0
Class Coumarins and derivatives
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp 5.4
Superclass Phenylpropanoids and polyketides
Subclass Hydroxycoumarins
Gsk 4 400 Rule False
Molecular Formula C19H22O3
Scaffold Graph Node Bond Level O=c1ccc2ccccc2o1
Prediction Swissadme 1.0
Inchi Key HEPYYVMIJBDNIM-UHFFFAOYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.3157894736842105
Logs -5.808
Rotatable Bond Count 4.0
State Solid
Logd 4.168
Synonyms 3-(1,1-Dimethyl-2-propenyl)-7-hydroxy-6-(3-methyl-2-butenyl)-2H-1-benzopyran-2-one, 9ci, 3-(1,1-Dimethylallyl)-7-hydroxy-6-(3-methyl-2-butenyl)coumarin, 8ci, Gravelliferone methyl ether, gravelliferone, gravelliferone methyl ether
Esol Class Moderately soluble
Functional Groups C=CC, CC=C(C)C, c=O, cO, coc
Compound Name Gravelliferone
Kingdom Organic compounds
Prediction Hob Swissadme 1.0
Exact Mass 298.157
Formal Charge 0.0
Monoisotopic Mass 298.157
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 298.4
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic heteropolycyclic compounds
Lipinski Rule Of 5 True
Esol -4.458732036363636
Inchi InChI=1S/C19H22O3/c1-6-19(4,5)15-10-14-9-13(8-7-12(2)3)16(20)11-17(14)22-18(15)21/h6-7,9-11,20H,1,8H2,2-5H3
Smiles CC(=CCC1=C(C=C2C(=C1)C=C(C(=O)O2)C(C)(C)C=C)O)C
Nring 2.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent 7-hydroxycoumarins
Np Classifier Superclass Coumarins

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