Adhyperforin
PubChem CID: 9963735
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| Compound Synonyms | adhyperforin, 143183-63-5, 4-Hydroxy-8-methyl-1-(2-methylbutanoyl)-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione, DTXSID70433341, (1R,5R,7S,8R)-4-hydroxy-8-methyl-1-(2-methylbutanoyl)-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)bicyclo(3.3.1)non-3-ene-2,9-dione, (1R,5R,7S,8R)-4-hydroxy-8-methyl-1-(2-methylbutanoyl)-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione, SCHEMBL25184456, DTXCID90384169, CHEBI:177559, NS00094786, Q4682573 |
|---|---|
| Topological Polar Surface Area | 71.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-hydroxy-8-methyl-1-(2-methylbutanoyl)-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)bicyclo[3.3.1]non-3-ene-2,9-dione |
| Prediction Hob | 0.0 |
| Xlogp | 10.0 |
| Molecular Formula | C36H54O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MGKCAFQXBAFOSW-UHFFFAOYSA-N |
| Fcsp3 | 0.6388888888888888 |
| Logs | -4.732 |
| Rotatable Bond Count | 12.0 |
| Logd | 6.526 |
| Compound Name | Adhyperforin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 550.402 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 550.402 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 550.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.750508800000002 |
| Inchi | InChI=1S/C36H54O4/c1-12-27(10)30(37)36-32(39)29(18-16-25(6)7)31(38)35(33(36)40,21-19-26(8)9)22-28(17-15-24(4)5)34(36,11)20-13-14-23(2)3/h14-16,19,27-28,38H,12-13,17-18,20-22H2,1-11H3 |
| Smiles | CCC(C)C(=O)C12C(=O)C(=C(C(C1=O)(CC(C2(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)O)CC=C(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Apocynum Venetum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Hypericum Perforatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all