Crocusatin H
PubChem CID: 637013
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| Compound Synonyms | Crocusatin H, CHEMBL451014, 3-Hydroxy-3-(4-hydroxy-2,6,6-trimethyl-cyclohex-1-enyl)-propionic acid, (3S)-3-hydroxy-3-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]propanoic acid, (3S)-3-hydroxy-3-((4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)propanoic acid, BDBM50260194, 474266-67-6 |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 317.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | O42713 |
| Iupac Name | (3S)-3-hydroxy-3-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]propanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 0.1 |
| Molecular Formula | C12H20O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FSOYBCXXCQPHMB-IUCAKERBSA-N |
| Fcsp3 | 0.75 |
| Logs | -1.563 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.436 |
| Compound Name | Crocusatin H |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 228.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 228.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 228.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.1266855999999998 |
| Inchi | InChI=1S/C12H20O4/c1-7-4-8(13)6-12(2,3)11(7)9(14)5-10(15)16/h8-9,13-14H,4-6H2,1-3H3,(H,15,16)/t8-,9-/m0/s1 |
| Smiles | CC1=C(C(C[C@H](C1)O)(C)C)[C@H](CC(=O)O)O |
| 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