2-O-methylisohemigossylic acid lactone
PubChem CID: 10540106
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| Compound Synonyms | 2-O-methylisohemigossylic acid lactone, CHEMBL401283, 5-hydroxy-11-methoxy-10-methyl-7-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 394.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-11-methoxy-10-methyl-7-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Molecular Formula | C16H16O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BTSBSVVWGQHNFB-UHFFFAOYSA-N |
| Fcsp3 | 0.3125 |
| Logs | -4.37 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.417 |
| Compound Name | 2-O-methylisohemigossylic acid lactone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 272.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 272.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 272.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.48786 |
| Inchi | InChI=1S/C16H16O4/c1-7(2)9-6-11(17)13-12-10(9)5-8(3)14(19-4)15(12)20-16(13)18/h5-7,17H,1-4H3 |
| Smiles | CC1=CC2=C3C(=C(C=C2C(C)C)O)C(=O)OC3=C1OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bombax Malabaricum (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ceiba Pentandra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all