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Heterophyllin

PubChem CID: 14557105

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Compound Synonyms Heterophyllin, CHEMBL461821, CHEBI:171988, LMPK12110929, 5-hydroxy-2,2-dimethyl-7,10-bis(3-methylbut-2-enyl)-8-(2,4,5-trihydroxyphenyl)pyrano[3,2-g]chromen-6-one
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 116.0
Hydrogen Bond Donor Count 4.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CC(C2CCCCC2)CC2CC3CCCCC3CC12
Np Classifier Class Flavones
Deep Smiles CC=CCccoccc6=O))cO)ccc6CC=CC)C)))))OCC=C6))C)C)))))))))cccO)ccc6O)))O)))))))))C
Heavy Atom Count 37.0
Classyfire Class Flavonoids
Description Constituent of Artocarpus heterophyllus (jackfruit). Heterophyllin is found in jackfruit and fruits.
Scaffold Graph Node Level OC1CC(C2CCCCC2)OC2CC3OCCCC3CC12
Classyfire Subclass Flavones
Isotope Atom Count 0.0
Molecular Complexity 997.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id n.a.
Iupac Name 5-hydroxy-2,2-dimethyl-7,10-bis(3-methylbut-2-enyl)-8-(2,4,5-trihydroxyphenyl)pyrano[3,2-g]chromen-6-one
Prediction Hob 0.0
Class Flavonoids
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp 7.1
Superclass Phenylpropanoids and polyketides
Subclass Flavones
Gsk 4 400 Rule False
Molecular Formula C30H32O7
Scaffold Graph Node Bond Level O=c1cc(-c2ccccc2)oc2cc3c(cc12)C=CCO3
Prediction Swissadme 0.0
Inchi Key CBYLXVCMCVXUQQ-UHFFFAOYSA-N
Silicos It Class Poorly soluble
Fcsp3 0.3
Logs -1.744
Rotatable Bond Count 5.0
State Solid
Logd 4.006
Synonyms (-)-aricine, Aricin, Aricine, Aricine (8CI), Cinchovatin, Heterophylline, Heterophylline (van), Pubescine, Raubasinin, Raubasinine, Reserpinin, Reserpinine, Reserpinine (C22 alkaloid), (-)-Aricine, Aricine (8ci), heterophyllin
Esol Class Poorly soluble
Functional Groups CC=C(C)C, c=O, cC=CC, cO, cOC, coc
Compound Name Heterophyllin
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 504.215
Formal Charge 0.0
Monoisotopic Mass 504.215
Hydrogen Bond Acceptor Count 7.0
Molecular Weight 504.6
Gi Absorption False
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 False
Esol -7.267589800000001
Inchi InChI=1S/C30H32O7/c1-15(2)7-9-17-25(34)24-26(35)18-11-12-30(5,6)37-28(18)19(10-8-16(3)4)29(24)36-27(17)20-13-22(32)23(33)14-21(20)31/h7-8,11-14,31-33,35H,9-10H2,1-6H3
Smiles CC(=CCC1=C2C(=C(C3=C1OC(=C(C3=O)CC=C(C)C)C4=CC(=C(C=C4O)O)O)O)C=CC(O2)(C)C)C
Nring 4.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Taxonomy Direct Parent 8-prenylated flavones
Np Classifier Superclass Flavonoids