Fragransol D
PubChem CID: 14018337
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| Compound Synonyms | Fragransol D, CHEBI:175759, (E)-3-[7-methoxy-2-(7-methoxy-1,3-benzodioxol-5-yl)-3-methyl-2,3-dihydro-1-benzouran-5-yl]prop-2-en-1-ol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCC(C3CC4CCCCC4C3)CC2C1 |
| Np Classifier Class | Minor lignans, Neolignans |
| Deep Smiles | OC/C=C/cccOC))ccc6)CC)CO5)cccOC))ccc6)OCO5 |
| Heavy Atom Count | 27.0 |
| Classyfire Class | 2-arylbenzofuran flavonoids |
| Description | Constituent of Myristica fragrans (nutmeg). Fragransol D is found in nutmeg and herbs and spices. |
| Scaffold Graph Node Level | C1CCC2OC(C3CCC4OCOC4C3)CC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 525.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-3-[7-methoxy-2-(7-methoxy-1,3-benzodioxol-5-yl)-3-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-ol |
| Class | 2-arylbenzofuran flavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.3 |
| Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H22O6 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CC(c1ccc3c(c1)OCO3)O2 |
| Inchi Key | ALMMZKOPVITQNK-SNAWJCMRSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | fragransol d |
| Esol Class | Moderately soluble |
| Functional Groups | CO, c/C=C/C, c1cOCO1, cOC |
| Compound Name | Fragransol D |
| Kingdom | Organic compounds |
| Exact Mass | 370.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 370.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H22O6/c1-12-15-7-13(5-4-6-22)8-16(23-2)20(15)27-19(12)14-9-17(24-3)21-18(10-14)25-11-26-21/h4-5,7-10,12,19,22H,6,11H2,1-3H3/b5-4+ |
| Smiles | CC1C(OC2=C1C=C(C=C2OC)/C=C/CO)C3=CC4=C(C(=C3)OC)OCO4 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 2-arylbenzofuran flavonoids |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Myristica Fragrans (Plant) Rel Props:Source_db:fooddb_chem_all