Moracin O
PubChem CID: 14539883
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| Compound Synonyms | Moracin O, (+/-)-Moracin O, CHEMBL205924, 5-[6-(2-hydroxypropan-2-yl)-5,6-dihydrofuro[3,2-f][1]benzofuran-2-yl]benzene-1,3-diol, 5-[11-(2-hydroxypropan-2-yl)-4,12-dioxatricyclo[7.3.0.0^{3,7}]dodeca-1(9),2,5,7-tetraen-5-yl]benzene-1,3-diol, 5-[5,6-Dihydro-6-(1-hydroxy-1-methylethyl)benzo[1,2-b:5,4-b']difuran-2-yl]-1,3-benzenediol, 9CI, 5-(6-(2-hydroxypropan-2-yl)-5,6-dihydrofuro(3,2-f)(1)benzofuran-2-yl)benzene-1,3-diol, 5-(11-(2-hydroxypropan-2-yl)-4,12-dioxatricyclo(7.3.0.0^(3,7))dodeca-1(9),2,5,7-tetraen-5-yl)benzene-1,3-diol, 5-(5,6-Dihydro-6-(1-hydroxy-1-methylethyl)benzo(1,2-b:5,4-b')difuran-2-yl)-1,3-benzenediol, 9ci, CHEBI:175160, YEA70297, BDBM50179013, B0005-477256, 5-[2-(1-hydroxy-1-methyl-ethyl)-2,3-dihydrofuro[3,2-f]benzofuran-6-yl]benzene-1,3-diol, 5-[6-(2-hydroxypropan-2-yl)-5,6-dihydrouro[3,2-][1]benzouran-2-yl]benzene-1,3-diol |
|---|---|
| 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(C2CC3CC4CCCC4CC3C2)CC1 |
| Np Classifier Class | 2-arylbenzofurans |
| Deep Smiles | OcccO)ccc6)coccc5)cccc6)OCC5)CO)C)C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | 2-arylbenzofuran flavonoids |
| Description | Constituent of Morus alba (white mulberry). Moracin O is found in fruits. |
| Scaffold Graph Node Level | C1CCC(C2CC3CC4CCOC4CC3O2)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 | P18031, P51452, Q16665, n.a., Q99814, Q64578 |
| Iupac Name | 5-[6-(2-hydroxypropan-2-yl)-5,6-dihydrofuro[3,2-f][1]benzofuran-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)OCC4)cc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HMTMYIWMPJSCAZ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2631578947368421 |
| Logs | -3.591 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.965 |
| Synonyms | (-)-Moracin O, 5-[5,6-Dihydro-6-(1-hydroxy-1-methylethyl)benzo[1,2-b:5,4-b']difuran-2-yl]-1,3-benzenediol, 9CI, (+/-)-moracin O, 5-[5,6-Dihydro-6-(1-hydroxy-1-methylethyl)benzo[1,2-b:5,4-b']difuran-2-yl]-1,3-benzenediol, 9ci, Moracin O, moracin o |
| Esol Class | Moderately soluble |
| Functional Groups | CO, cO, cOC, coc |
| Compound Name | Moracin O |
| 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 | -4.2602576 |
| Inchi | InChI=1S/C19H18O5/c1-19(2,22)18-7-11-3-10-6-15(23-16(10)9-17(11)24-18)12-4-13(20)8-14(21)5-12/h3-6,8-9,18,20-22H,7H2,1-2H3 |
| Smiles | CC(C)(C1CC2=C(O1)C=C3C(=C2)C=C(O3)C4=CC(=CC(=C4)O)O)O |
| 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