Furomollugin
PubChem CID: 10354359
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| Compound Synonyms | furomollugin, 61658-41-1, methyl 5-hydroxybenzo[g][1]benzofuran-4-carboxylate, methyl 5-hydroxybenzo(g)(1)benzofuran-4-carboxylate, Methyl 5-hydroxynaphtho(1,2-b)furan-4-carboxylic acid, Methyl 5-hydroxynaphtho[1,2-b]furan-4-carboxylic acid, CHEMBL464791, GLXC-18204, LCA65841, AKOS032948373, FS-8880, METHYL 5-HYDROXYNAPHTHO[1,2-B]FURAN-4-CARBOXYLATE |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 59.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1CCCC12 |
| Deep Smiles | COC=O)ccO)cccccc6cc%10cco5 |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Naphthofurans |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1CCOC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 330.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 5-hydroxybenzo[g][1]benzofuran-4-carboxylate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H10O4 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)ccc1ccoc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AFMYCYWCHKTNNE-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.0714285714285714 |
| Logs | -4.298 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.15 |
| Synonyms | furomollugin |
| Esol Class | Moderately soluble |
| Functional Groups | cC(=O)OC, cO, coc |
| Compound Name | Furomollugin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 242.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 242.058 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 242.23 |
| 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 | -4.024870444444444 |
| Inchi | InChI=1S/C14H10O4/c1-17-14(16)11-10-6-7-18-13(10)9-5-3-2-4-8(9)12(11)15/h2-7,15H,1H3 |
| Smiles | COC(=O)C1=C(C2=CC=CC=C2C3=C1C=CO3)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Galium Asperifolium (Plant) Rel Props:Reference:ISBN:9788172360481 - 2. Outgoing r'ship
FOUND_INto/from Ipomoea Cairica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Rubia Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all