Malabaricano
PubChem CID: 13870570
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| Compound Synonyms | Malabaricano, 4-[5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol, Malabaricanol, 83198-63-4, Tetrahydrofuroguaiacin A, Compound NP-011209, (2a,3b,4b,5a)-form, SCHEMBL13506165, CHEBI:174641, MEA65246, ZCA68316, AKOS040739181, 4,4'-Dihydroxy-3,3'-dimethoxy-7,7'-epoxylignan |
|---|---|
| Topological Polar Surface Area | 68.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Description | Isolated from Myristica fragrans. Malabaricano is found in herbs and spices. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 392.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol |
| Prediction Hob | 1.0 |
| Class | Furanoid lignans |
| Xlogp | 3.7 |
| Superclass | Lignans, neolignans and related compounds |
| Subclass | Tetrahydrofuran lignans |
| Molecular Formula | C20H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GMXMKSFJQLFOSO-UHFFFAOYSA-N |
| Fcsp3 | 0.4 |
| Rotatable Bond Count | 4.0 |
| Synonyms | 4,4'-Dihydroxy-3,3'-dimethoxy-7,7'-epoxylignan, (2a,3b,4b,5a)-form, Calophyllin, Homocysteine sulfonamide, Malabaricanol, Nectandrin B, Tetrahydrofuroguaiacin A, (2a,3b,4b,5a)-Form, 4,4'-Dihydroxy-3,3'-dimethoxy-7,7'-epoxylignan, Nectandrin b, Tetrahydrofuroguaiacin a |
| Compound Name | Malabaricano |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 344.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 344.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Esol | -4.4164234 |
| Inchi | InChI=1S/C20H24O5/c1-11-12(2)20(14-6-8-16(22)18(10-14)24-4)25-19(11)13-5-7-15(21)17(9-13)23-3/h5-12,19-22H,1-4H3 |
| Smiles | CC1C(C(OC1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C=C3)O)OC)C |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | 7,7'-epoxylignans |
- 1. Outgoing r'ship
FOUND_INto/from Myristica Fragrans (Plant) Rel Props:Source_db:cmaup_ingredients