demethylmoracin I
PubChem CID: 641375
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| Compound Synonyms | demethylmoracin I, CHEMBL458188, 5-(6-hydroxy-1-benzofuran-2-yl)-4-(3-methylbut-2-enyl)benzene-1,3-diol, demethyl-moracin I, SCHEMBL6818913, KDDIWXQFRQYXCG-UHFFFAOYSA-N, BDBM50250980, 1,3-benzenediol, 5-(6-hydroxy-2-benzofuranyl)-4-(3-methyl-2-butenyl)-, 5-(6-hydroxy-1-benzofuran-2-yl)-4-(3-methylbut-2-en-1-yl)benzene-1,3-diol, InChI=1/C19H18O4/c1-11(2)3-6-15-16(8-14(21)9-17(15)22)19-7-12-4-5-13(20)10-18(12)23-19/h3-5,7-10,20-22H,6H2,1-2H |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 73.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CC3CCCCC3C2)CC1 |
| Np Classifier Class | 2-arylbenzofurans |
| Deep Smiles | CC=CCccO)cccc6coccc5)cccc6)O))))))))))O)))))))C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | 2-arylbenzofuran flavonoids |
| Scaffold Graph Node Level | C1CCC(C2CC3CCCCC3O2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 431.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P11511 |
| Iupac Name | 5-(6-hydroxy-1-benzofuran-2-yl)-4-(3-methylbut-2-enyl)benzene-1,3-diol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT441 |
| Xlogp | 4.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C19H18O4 |
| Scaffold Graph Node Bond Level | c1ccc(-c2cc3ccccc3o2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KDDIWXQFRQYXCG-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1578947368421052 |
| Logs | -3.347 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.507 |
| Synonyms | demethylmoracin i |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, cO, coc |
| Compound Name | demethylmoracin I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 310.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 310.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 310.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.1042724956521734 |
| Inchi | InChI=1S/C19H18O4/c1-11(2)3-6-15-16(8-14(21)9-17(15)22)19-7-12-4-5-13(20)10-18(12)23-19/h3-5,7-10,20-22H,6H2,1-2H3 |
| Smiles | CC(=CCC1=C(C=C(C=C1O)O)C2=CC3=C(O2)C=C(C=C3)O)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Broussonetia Papyrifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all