Excavatin M
PubChem CID: 15871351
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| Compound Synonyms | Excavatin M, 250293-31-3, 7-[[3-[(4-hydroxy-4-methyl-5-oxooxolan-2-yl)methyl]-3-methyloxiran-2-yl]methoxy]chromen-2-one, clauslactone H, 7-({3-[(4-HYDROXY-4-METHYL-5-OXOOXOLAN-2-YL)METHYL]-3-METHYLOXIRAN-2-YL}METHOXY)CHROMEN-2-ONE, CHEMBL470442, AKA29331, AKOS032961616, FS-9656 |
|---|---|
| Topological Polar Surface Area | 94.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 631.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-[[3-[(4-hydroxy-4-methyl-5-oxooxolan-2-yl)methyl]-3-methyloxiran-2-yl]methoxy]chromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C19H20O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UMYAEKVHXDURJS-UHFFFAOYSA-N |
| Fcsp3 | 0.4736842105263157 |
| Logs | -3.347 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.595 |
| Compound Name | Excavatin M |
| 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 | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.123359784615385 |
| Inchi | InChI=1S/C19H20O7/c1-18(22)8-13(24-17(18)21)9-19(2)15(26-19)10-23-12-5-3-11-4-6-16(20)25-14(11)7-12/h3-7,13,15,22H,8-10H2,1-2H3 |
| Smiles | CC1(CC(OC1=O)CC2(C(O2)COC3=CC4=C(C=C3)C=CC(=O)O4)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clausena Excavata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all