clauslactone B
PubChem CID: 10407168
Connections displayed (default: 10).
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| Compound Synonyms | clauslactone B, CHEMBL485786 |
|---|---|
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 662.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[2-hydroxy-1-(4-hydroxy-4-methyl-5-oxooxolan-2-yl)propan-2-yl]-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C19H20O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KBLZMFGBGGWQCK-UHFFFAOYSA-N |
| Fcsp3 | 0.4736842105263157 |
| Logs | -3.427 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.024 |
| Compound Name | clauslactone B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 376.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 376.116 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 376.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9849122740740754 |
| Inchi | InChI=1S/C19H20O8/c1-18(22,7-11-8-19(2,23)17(21)25-11)13-9-24-12-5-3-10-4-6-14(20)27-15(10)16(12)26-13/h3-6,11,13,22-23H,7-9H2,1-2H3 |
| Smiles | CC1(CC(OC1=O)CC(C)(C2COC3=C(O2)C4=C(C=C3)C=CC(=O)O4)O)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