Peniisocoumarin I
PubChem CID: 139590018
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| Compound Synonyms | Peniisocoumarin I, 3-[(2R)-2,3-dihydroxypropyl]-5,8-dihydroxy-6-methoxyisochromen-1-one, 3-((2R)-2,3-dihydroxypropyl)-5,8-dihydroxy-6-methoxyisochromen-1-one, CHEMBL4175876, CHEBI:209642 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 394.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 3-[(2R)-2,3-dihydroxypropyl]-5,8-dihydroxy-6-methoxyisochromen-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C13H14O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QAALPZMRHLRTRD-ZCFIWIBFSA-N |
| Fcsp3 | 0.3076923076923077 |
| Logs | -1.381 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.398 |
| Compound Name | Peniisocoumarin I |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 282.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 282.074 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 282.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4061375999999997 |
| Inchi | InChI=1S/C13H14O7/c1-19-10-4-9(16)11-8(12(10)17)3-7(20-13(11)18)2-6(15)5-14/h3-4,6,14-17H,2,5H2,1H3/t6-/m1/s1 |
| Smiles | COC1=C(C2=C(C(=C1)O)C(=O)OC(=C2)C[C@H](CO)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kandelia Candel (Plant) Rel Props:Source_db:cmaup_ingredients