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alpha-Coniodendrin

PubChem CID: 72506

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Compound Synonyms NSC4586, CONIDENDRIN,ALPHA, MLS002637763, alpha-Coniodendrin, SCHEMBL13505892, Naphtho[2, 3a,4,9,9a-tetrahydro-6-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-7-methoxy-, [3aR-(3a.alpha.,4.alpha.,9a.beta.)]-, Naphtho[2, 3a.alpha.,4,9,9a.beta.-tetrahydro-6-hydroxy-4.alpha.-(4-hydroxy-3-methoxyphenyl)-7-methoxy-
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 85.2
Hydrogen Bond Donor Count 2.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1CCC2C1CC1CCCCC1C2C1CCCCC1
Np Classifier Class Arylnaphthalene and aryltetralin lignans
Deep Smiles COcccC[C@H]C=O)OC[C@H]5[C@@H]c9cc%13O))))cccccc6)OC)))O
Heavy Atom Count 26.0
Classyfire Class Lignan lactones
Description Conidendrin, also known as alpha-conidendrin, is a member of the class of compounds known as lignan lactones. Lignan lactones are lignans that contain a lactone moiety. They include 1-aryltetralin lactones, dibenzylbutyrolactone lignans, and podophyllotoxins, among others. Conidendrin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Conidendrin can be found in sesame, which makes conidendrin a potential biomarker for the consumption of this food product.
Scaffold Graph Node Level OC1OCC2C1CC1CCCCC1C2C1CCCCC1
Isotope Atom Count 0.0
Molecular Complexity 524.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 3.0
Iupac Name (3aR,9R,9aS)-7-hydroxy-9-(4-hydroxy-3-methoxyphenyl)-6-methoxy-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one
Prediction Hob 1.0
Class Lignan lactones
Veber Rule True
Classyfire Superclass Lignans, neolignans and related compounds
Xlogp 2.8
Superclass Lignans, neolignans and related compounds
Gsk 4 400 Rule True
Molecular Formula C20H20O6
Scaffold Graph Node Bond Level O=C1OCC2C1Cc1ccccc1C2c1ccccc1
Prediction Swissadme 1.0
Inchi Key CAYMSCGTKZIVTN-PJIJBLCYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.35
Logs -3.641
Rotatable Bond Count 3.0
Logd 2.966
Synonyms (-)-alpha-Conidendrin, alpha-Conidendrin, conidendrin
Esol Class Soluble
Functional Groups COC(C)=O, cO, cOC
Compound Name alpha-Coniodendrin
Kingdom Organic compounds
Prediction Hob Swissadme 1.0
Exact Mass 356.126
Formal Charge 0.0
Monoisotopic Mass 356.126
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 356.4
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 3.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic heteropolycyclic compounds
Lipinski Rule Of 5 True
Esol -3.9507572615384623
Inchi InChI=1S/C20H20O6/c1-24-17-6-10(3-4-15(17)21)19-12-8-16(22)18(25-2)7-11(12)5-13-14(19)9-26-20(13)23/h3-4,6-8,13-14,19,21-22H,5,9H2,1-2H3/t13-,14-,19-/m1/s1
Smiles COC1=C(C=C2[C@H]([C@@H]3COC(=O)[C@@H]3CC2=C1)C4=CC(=C(C=C4)O)OC)O
Nring 4.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Lignan lactones
Np Classifier Superclass Lignans

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