Crocusatin L
PubChem CID: 10419872
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| Compound Synonyms | Crocusatin L, CHEMBL455866, 2-hydroxy-4-(hydroxymethyl)-3,5,5-trimethylcyclohex-3-en-1-one, Crocusatin-L, BDBM50250533, 681456-16-6 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 263.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O42713 |
| Iupac Name | 2-hydroxy-4-(hydroxymethyl)-3,5,5-trimethylcyclohex-3-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | -0.3 |
| Molecular Formula | C10H16O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HIZMOSZXHSNYFG-UHFFFAOYSA-N |
| Fcsp3 | 0.7 |
| Logs | -1.991 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.993 |
| Compound Name | Crocusatin L |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 184.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 184.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 184.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.7083569999999997 |
| Inchi | InChI=1S/C10H16O3/c1-6-7(5-11)10(2,3)4-8(12)9(6)13/h9,11,13H,4-5H2,1-3H3 |
| Smiles | CC1=C(C(CC(=O)C1O)(C)C)CO |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crocus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all