2-Hydroxyvirensic acid
PubChem CID: 101045806
Connections displayed (default: 10).
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| Compound Synonyms | 2-Hydroxyvirensic acid, 10-formyl-3,8,9-trihydroxy-1,4,7-trimethyl-6-oxobenzo(b)(1,4)benzodioxepine-2-carboxylic acid, 10-formyl-3,8,9-trihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid, CHEBI:226391, 10-ormyl-3,8,9-trihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 151.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 622.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 10-formyl-3,8,9-trihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C18H14O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FASOQYQRFUSKHV-UHFFFAOYSA-N |
| Fcsp3 | 0.1666666666666666 |
| Logs | -3.194 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.103 |
| Compound Name | 2-Hydroxyvirensic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 374.064 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.064 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 374.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.28535508888889 |
| Inchi | InChI=1S/C18H14O9/c1-5-10-16(8(4-19)13(22)12(5)21)26-14-6(2)9(17(23)24)11(20)7(3)15(14)27-18(10)25/h4,20-22H,1-3H3,(H,23,24) |
| Smiles | CC1=C2C(=C(C(=C1O)O)C=O)OC3=C(C(=C(C(=C3C)C(=O)O)O)C)OC2=O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Dealbata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ajuga Decumbens (Plant) Rel Props:Source_db:cmaup_ingredients