2-Methoxypsoromic acid
PubChem CID: 100950194
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| Compound Synonyms | 2-Methoxypsoromic acid, 10-formyl-9-hydroxy-3,8-dimethoxy-4,7-dimethyl-6-oxobenzo(b)(1,4)benzodioxepine-1-carboxylic acid, 10-formyl-9-hydroxy-3,8-dimethoxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-1-carboxylic acid, CHEBI:200474, 10-ormyl-9-hydroxy-3,8-dimethoxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-1-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 129.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 623.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 10-formyl-9-hydroxy-3,8-dimethoxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-1-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C19H16O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CUTKOMMVYWFNIB-UHFFFAOYSA-N |
| Fcsp3 | 0.2105263157894736 |
| Logs | -3.518 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.903 |
| Compound Name | 2-Methoxypsoromic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 388.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.079 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 388.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.064776457142857 |
| Inchi | InChI=1S/C19H16O9/c1-7-11(25-3)5-9(18(22)23)17-15(7)28-19(24)12-8(2)14(26-4)13(21)10(6-20)16(12)27-17/h5-6,21H,1-4H3,(H,22,23) |
| Smiles | CC1=C(C=C(C2=C1OC(=O)C3=C(C(=C(C(=C3O2)C=O)O)OC)C)C(=O)O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ajuga Decumbens (Plant) Rel Props:Source_db:cmaup_ingredients