S-3'-Hydroxy-4,4'-Dimethoxydalbergione
PubChem CID: 44257559
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| Compound Synonyms | S-3'-hydroxy-4,4'-dimethoxydalbergione, CHEBI:67394, (S)-3'-Hydroxy-4,4'-dimethoxydalbergione, 2-((1S)-1-(3-hydroxy-4-methoxyphenyl)prop-2-enyl)-5-methoxycyclohexa-2,5-diene-1,4-dione, 2-[(1S)-1-(3-hydroxy-4-methoxyphenyl)prop-2-enyl]-5-methoxycyclohexa-2,5-diene-1,4-dione, CHEMBL1801609, LMPK12100075, Q27135854 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 531.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | n.a. |
| Iupac Name | 2-[(1S)-1-(3-hydroxy-4-methoxyphenyl)prop-2-enyl]-5-methoxycyclohexa-2,5-diene-1,4-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C17H16O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BJJFYNLYABNPSS-NSHDSACASA-N |
| Fcsp3 | 0.1764705882352941 |
| Logs | -4.08 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.438 |
| Compound Name | S-3'-Hydroxy-4,4'-Dimethoxydalbergione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 300.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 300.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0605401818181814 |
| Inchi | InChI=1S/C17H16O5/c1-4-11(10-5-6-16(21-2)14(19)7-10)12-8-15(20)17(22-3)9-13(12)18/h4-9,11,19H,1H2,2-3H3/t11-/m0/s1 |
| Smiles | COC1=C(C=C(C=C1)[C@H](C=C)C2=CC(=O)C(=CC2=O)OC)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pterocarpus Santalinus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all