(2S)-2-(hydroxymethyl)-2-methylchromen-6-ol
PubChem CID: 44431346
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL232615, BDBM50371115 |
|---|---|
| Topological Polar Surface Area | 49.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 239.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P47989, P23219, P35354, Q9BPW9 |
| Iupac Name | (2S)-2-(hydroxymethyl)-2-methylchromen-6-ol |
| Prediction Hob | 1.0 |
| Target Id | NPT967, NPT30, NPT31, NPT4734 |
| Xlogp | 1.4 |
| Molecular Formula | C11H12O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LTKJWSBGTNWRNP-NSHDSACASA-N |
| Fcsp3 | 0.2727272727272727 |
| Logs | -1.961 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.387 |
| Compound Name | (2S)-2-(hydroxymethyl)-2-methylchromen-6-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 192.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 192.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 192.21 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.190069657142857 |
| Inchi | InChI=1S/C11H12O3/c1-11(7-12)5-4-8-6-9(13)2-3-10(8)14-11/h2-6,12-13H,7H2,1H3/t11-/m0/s1 |
| Smiles | C[C@]1(C=CC2=C(O1)C=CC(=C2)O)CO |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Heliotropium Ramosissimum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Mallotus Pallidus (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Pseudotsuga Menziesii (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Pulsatilla Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all