6-(2,3-Dihydroxy-3-methylbutyl)-8-hydroxy-7-methoxychromen-2-one
PubChem CID: 76336225
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| Compound Synonyms | CHEMBL3122162 |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 418.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 6-(2,3-dihydroxy-3-methylbutyl)-8-hydroxy-7-methoxychromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C15H18O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IZWHPOQIAQVTPR-UHFFFAOYSA-N |
| Fcsp3 | 0.4 |
| Logs | -2.244 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.683 |
| Compound Name | 6-(2,3-Dihydroxy-3-methylbutyl)-8-hydroxy-7-methoxychromen-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 294.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 294.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 294.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3813595523809523 |
| Inchi | InChI=1S/C15H18O6/c1-15(2,19)10(16)7-9-6-8-4-5-11(17)21-14(8)12(18)13(9)20-3/h4-6,10,16,18-19H,7H2,1-3H3 |
| Smiles | CC(C)(C(CC1=C(C(=C2C(=C1)C=CC(=O)O2)O)OC)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Antiaris Toxicaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all