Preussochromone F
PubChem CID: 57333435
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| Compound Synonyms | Preussochromone F, methyl (1R,3R,3aR,9aS)-1,8-dihydroxy-3-methyl-2,9-dioxo-3a,9a-dihydro-3H-cyclopenta[b]chromene-1-carboxylate, Preubetaochromone F, methyl (1R,3R,3aR,9aS)-1,8-dihydroxy-3-methyl-2,9-dioxo-3a,9a-dihydro-3H-cyclopenta(b)chromene-1-carboxylate, Methyl (3R,4R,6R,7S)-6,10-dihydroxy-4-methyl-5,8-dioxo-2-oxatricyclo(7.4.0.0,)trideca-1(13),9,11-triene-6-carboxylic acid, Methyl (3R,4R,6R,7S)-6,10-dihydroxy-4-methyl-5,8-dioxo-2-oxatricyclo[7.4.0.0,]trideca-1(13),9,11-triene-6-carboxylic acid, CHEMBL2012307, CHEBI:202980 |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 530.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (1R,3R,3aR,9aS)-1,8-dihydroxy-3-methyl-2,9-dioxo-3a,9a-dihydro-3H-cyclopenta[b]chromene-1-carboxylate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Is Pains | False |
| Molecular Formula | C15H14O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XYPBPLZXRNQQJN-XUHPIGTISA-N |
| Fcsp3 | 0.4 |
| Rotatable Bond Count | 2.0 |
| Compound Name | Preussochromone F |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 306.074 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 306.074 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 306.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4764921818181818 |
| Inchi | InChI=1S/C15H14O7/c1-6-12-10(15(20,13(6)18)14(19)21-2)11(17)9-7(16)4-3-5-8(9)22-12/h3-6,10,12,16,20H,1-2H3/t6-,10+,12-,15-/m1/s1 |
| Smiles | C[C@@H]1[C@@H]2[C@H](C(=O)C3=C(C=CC=C3O2)O)[C@@](C1=O)(C(=O)OC)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bulbophyllum Odoratissimum (Plant) Rel Props:Source_db:cmaup_ingredients