Moracin P
PubChem CID: 14539884
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| Compound Synonyms | Moracin P, 5-(6-hydroxy-7,7-dimethyl-5,6-dihydrofuro[3,2-g]chromen-2-yl)benzene-1,3-diol, CHEMBL380456, 5-(6-Hydroxy-7,7-dimethyl-3a,5,6,7-tetrahydro-4H-furo(3,2-g)(1)benzopyran-2-yl)-benzene-1,3-diol, 5-{11-hydroxy-12,12-dimethyl-4,13-dioxatricyclo[7.4.0.0^{3,7}]trideca-1(9),2,5,7-tetraen-5-yl}benzene-1,3-diol, 5-(11-hydroxy-12,12-dimethyl-4,13-dioxatricyclo(7.4.0.0^(3,7))trideca-1(9),2,5,7-tetraen-5-yl)benzene-1,3-diol, (+/-)-Moracin P, MLS000697568, CHEBI:175161, HMS2270K15, BDBM50179011, SMR000470923, 5-(6-hydroxy-7,7-dimethyl-5,6-dihydrouro[3,2-g]chromen-2-yl)benzene-1,3-diol, 5-(6,7-Dihydro-6-hydroxy-7,7-dimethyl-5H-furo[3,2-g][1]benzopyran-2-yl)-1,3-benzenediol, 9CI |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 83.1 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CC3CC4CCCCC4CC3C2)CC1 |
| Np Classifier Class | 2-arylbenzofurans |
| Deep Smiles | OcccO)ccc6)coccc5)cccc6)OCCC6)O))C)C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | 2-arylbenzofuran flavonoids |
| Description | Constituent of Morus alba (white mulberry). Moracin P is found in mulberry and fruits. |
| Scaffold Graph Node Level | C1CCC(C2CC3CC4CCCOC4CC3O2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 457.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q16665, O89049, O75496, P17405, P43220, P9WQ59, Q9NUW8, Q03431, O42713, Q64578, P13707 |
| Iupac Name | 5-(6-hydroxy-7,7-dimethyl-5,6-dihydrofuro[3,2-g]chromen-2-yl)benzene-1,3-diol |
| Prediction Hob | 1.0 |
| Class | 2-arylbenzofuran flavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT211 |
| Xlogp | 3.3 |
| Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H18O5 |
| Scaffold Graph Node Bond Level | c1ccc(-c2cc3cc4c(cc3o2)OCCC4)cc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QFUCSEIKNTUPPA-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2631578947368421 |
| Logs | -3.555 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.1 |
| Synonyms | (-)-Moracin P, 5-(6,7-Dihydro-6-hydroxy-7,7-dimethyl-5H-furo[3,2-g][1]benzopyran-2-yl)-1,3-benzenediol, 9CI, (-)-Moracin p, 5-(6,7-Dihydro-6-hydroxy-7,7-dimethyl-5H-furo[3,2-g][1]benzopyran-2-yl)-1,3-benzenediol, 9ci, Moracin p, moracin p |
| Esol Class | Moderately soluble |
| Functional Groups | CO, cO, cOC, coc |
| Compound Name | Moracin P |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 326.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 326.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -4.326257600000001 |
| Inchi | InChI=1S/C19H18O5/c1-19(2)18(22)7-11-3-10-6-15(23-16(10)9-17(11)24-19)12-4-13(20)8-14(21)5-12/h3-6,8-9,18,20-22H,7H2,1-2H3 |
| Smiles | CC1(C(CC2=C(O1)C=C3C(=C2)C=C(O3)C4=CC(=CC(=C4)O)O)O)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 2-arylbenzofuran flavonoids |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all