Preussochromone D
PubChem CID: 57333291
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| Compound Synonyms | Preussochromone D, methyl (1R,2R,3S,3aR,9aR)-1,2,8-trihydroxy-3-methyl-9-oxo-2,3,3a,9a-tetrahydrocyclopenta[b]chromene-1-carboxylate, Preubetaochromone D, methyl (1R,2R,3S,3aR,9aR)-1,2,8-trihydroxy-3-methyl-9-oxo-2,3,3a,9a-tetrahydrocyclopenta(b)chromene-1-carboxylate, Methyl (3R,4S,5R,6R,7R)-5,6,10-trihydroxy-4-methyl-8-oxo-2-oxatricyclo(7.4.0.0,)trideca-1(13),9,11-triene-6-carboxylic acid, Methyl (3R,4S,5R,6R,7R)-5,6,10-trihydroxy-4-methyl-8-oxo-2-oxatricyclo[7.4.0.0,]trideca-1(13),9,11-triene-6-carboxylic acid, CHEMBL2012305, CHEBI:204342 |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 492.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (1R,2R,3S,3aR,9aR)-1,2,8-trihydroxy-3-methyl-9-oxo-2,3,3a,9a-tetrahydrocyclopenta[b]chromene-1-carboxylate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Is Pains | False |
| Molecular Formula | C15H16O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FHOZFIROEVROQO-BIBPAEJJSA-N |
| Fcsp3 | 0.4666666666666667 |
| Rotatable Bond Count | 2.0 |
| Compound Name | Preussochromone D |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 308.09 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 308.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 308.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6212913818181818 |
| Inchi | InChI=1S/C15H16O7/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/h3-6,10,12-13,16,18,20H,1-2H3/t6-,10-,12-,13-,15-/m1/s1 |
| Smiles | C[C@@H]1[C@@H]2[C@@H](C(=O)C3=C(C=CC=C3O2)O)[C@@]([C@@H]1O)(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