Obtusafuran
PubChem CID: 5314231
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| Compound Synonyms | obtusafuran, CHEBI:66804, (2R,3R)-6-methoxy-3-methyl-2-phenyl-2,3-dihydro-1-benzofuran-5-ol, (2R,3R)-5-hydroxy-6-methoxy-3-methyl-2-phenyl-2,3-dihydrobenzofuran, ghl.PD_Mitscher_leg0.258, CHEMBL454468, Q27135436 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 38.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CC3CCCCC3C2)CC1 |
| Np Classifier Class | Flavandiols (Leucoanthocyanidins) |
| Deep Smiles | COcccO[C@H][C@@H]c5cc9O))))C))cccccc6 |
| Heavy Atom Count | 19.0 |
| Classyfire Class | 2-arylbenzofuran flavonoids |
| Scaffold Graph Node Level | C1CCC(C2CC3CCCCC3O2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 300.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,3R)-6-methoxy-3-methyl-2-phenyl-2,3-dihydro-1-benzofuran-5-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H16O3 |
| Scaffold Graph Node Bond Level | c1ccc(C2Cc3ccccc3O2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FRERFZXINXYHDY-QLJPJBMISA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.25 |
| Logs | -4.098 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.479 |
| Synonyms | obtusafuran |
| Esol Class | Soluble |
| Functional Groups | cO, cOC |
| Compound Name | Obtusafuran |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 256.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 256.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 256.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.906434621052631 |
| Inchi | InChI=1S/C16H16O3/c1-10-12-8-13(17)15(18-2)9-14(12)19-16(10)11-6-4-3-5-7-11/h3-10,16-17H,1-2H3/t10-,16-/m1/s1 |
| Smiles | C[C@H]1[C@@H](OC2=CC(=C(C=C12)O)OC)C3=CC=CC=C3 |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Dalbergia Louvelii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Dalbergia Melanoxylon (Plant) Rel Props:Reference:ISBN:9770972795006 - 3. Outgoing r'ship
FOUND_INto/from Dalbergia Pervillei (Plant) Rel Props:Reference:ISBN:9788185042084