clauslactone I
PubChem CID: 15485576
Connections displayed (default: 10).
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| Compound Synonyms | clauslactone I, CHEMBL470443 |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 611.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-[(E)-4-[4-hydroxy-4-(hydroxymethyl)-5-oxooxolan-2-yl]-3-methylbut-2-enoxy]chromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C19H20O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UZEQGDCXQPIQSW-WUXMJOGZSA-N |
| Fcsp3 | 0.3684210526315789 |
| Logs | -3.113 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.608 |
| Compound Name | clauslactone I |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 360.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 360.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.429059784615385 |
| Inchi | InChI=1S/C19H20O7/c1-12(8-15-10-19(23,11-20)18(22)25-15)6-7-24-14-4-2-13-3-5-17(21)26-16(13)9-14/h2-6,9,15,20,23H,7-8,10-11H2,1H3/b12-6+ |
| Smiles | C/C(=C\COC1=CC2=C(C=C1)C=CC(=O)O2)/CC3CC(C(=O)O3)(CO)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clausena Excavata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all