EC9K3C78V8
PubChem CID: 44427225
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| Compound Synonyms | adhyperforin, CHEMBL536352, EC9K3C78V8, (1R,5S,6R,7S)-4-Hydroxy-6-methyl-1,3,7-tris(3-methyl-2-buten-1-yl)-5-(2-methyl-1-oxobutyl)-6-(4-methyl-3-penten-1-yl)bicyclo(3.3.1)non-3-ene-2,9-dione, Bicyclo(3.3.1)non-3-ene-2,9-dione, 4-hydroxy-6-methyl-1,3,7-tris(3-methyl-2-buten-1-yl)-5-(2-methyl-1-oxobutyl)-6-(4-methyl-3-penten-1-yl)-, (1R,5S,6R,7S)-, UNII-EC9K3C78V8, SCHEMBL878771, CHEMBL3581583, BDBM50193394, BICYCLO(3.3.1)NON-3-ENE-2,9-DIONE, 4-HYDROXY-6-METHYL-1,3,7-TRIS(3-METHYL-2-BUTENYL)-5-(2-METHYL-1-OXOBUTYL)-6-(4-METHYL-3-PENTENYL)-, (1R-(1.ALPHA.,5.ALPHA.,6.BETA.,7.ALPHA.))-, Bicyclo(3.3.1)non-3-ene-2,9-dione, 4-hydroxy-6-methyl-1,3,7-tris(3-methyl-2-butenyl)-5-(2-methyl-1-oxobutyl)-6-(4-methyl-3-pentenyl)-, (1R-(1alpha,5alpha,6beta,7alpha))- |
|---|---|
| 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;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (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 |
| Prediction Hob | 0.0 |
| Target Id | NPT295, NPT228, NPT246 |
| Xlogp | 10.0 |
| Molecular Formula | C36H54O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MGKCAFQXBAFOSW-ACJQSPJVSA-N |
| Fcsp3 | 0.6388888888888888 |
| Logs | -5.16 |
| Rotatable Bond Count | 12.0 |
| Logd | 6.941 |
| Compound Name | EC9K3C78V8 |
| 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 | -9.103308800000002 |
| 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/t27?,28-,34+,35+,36-/m0/s1 |
| Smiles | CCC(C)C(=O)[C@]12C(=O)C(=C([C@](C1=O)(C[C@@H]([C@@]2(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 Hypericum Henryi (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hypericum Scabrum (Plant) Rel Props:Source_db:cmaup_ingredients