Demethoxydeacetoxypseudolaric Acid B
PubChem CID: 6475946
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| Compound Synonyms | DEMETHOXYDEACETOXYPSEUDOLARIC ACID B, 82508-36-9, 500736-17-4, Deacetylpseudolaric acid C2, (1R,7S,8R,9R)-9-[(1E,3E)-4-carboxypenta-1,3-dienyl]-7-hydroxy-9-methyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-ene-4-carboxylic acid, (1R,7S,8R,9R)-9-((1E,3E)-4-carboxypenta-1,3-dienyl)-7-hydroxy-9-methyl-11-oxo-10-oxatricyclo(6.3.2.01,7)tridec-3-ene-4-carboxylic acid, Demethylpseudolaric acid C, CHEMBL491689, HY-N3697, demethoxydeacetoxy-pseudolaric acid B, DEMETHOXYDEACETOXYPSEUDOLARate b, AKOS040761603, 1H-4,9a-Ethanocyclohepta[c]pyran-7-carboxylic acid,3-[(1E,3E)-4-carboxy-1,3-pentadienyl]-3,4,4a,5,6,9-hexahydro-4a-hydroxy-3-methyl-1-oxo-, (3R,4R,4aS,9aR)-, DA-62761, FD145226, MS-26103, CS-0024078, G14077, 9-((1E,3E)-4-Carboxypenta-1,3-dienyl)(7S,1R,8R)-7-hydroxy-9-methyl-10-oxa-11-oxotricyclo[6.3.2.0<1,7>]tridec-3-ene-4-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 121.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 792.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,7S,8R,9R)-9-[(1E,3E)-4-carboxypenta-1,3-dienyl]-7-hydroxy-9-methyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-ene-4-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C20H24O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QPFFEVMIQIJTGZ-XYWPTNBISA-N |
| Fcsp3 | 0.55 |
| Logs | -2.388 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.189 |
| Compound Name | Demethoxydeacetoxypseudolaric Acid B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 376.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 376.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 376.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.816911 |
| Inchi | InChI=1S/C20H24O7/c1-12(15(21)22)4-3-8-18(2)14-7-10-19(17(25)27-18)9-5-13(16(23)24)6-11-20(14,19)26/h3-5,8,14,26H,6-7,9-11H2,1-2H3,(H,21,22)(H,23,24)/b8-3+,12-4+/t14-,18+,19+,20-/m0/s1 |
| Smiles | C/C(=C\C=C\[C@@]1([C@@H]2CC[C@@]3([C@@]2(CCC(=CC3)C(=O)O)O)C(=O)O1)C)/C(=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Perryi (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Gastrodia Elata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Hibiscus Vitifolius (Plant) Rel Props:Source_db:cmaup_ingredients