Hyperforin
PubChem CID: 441298
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| Compound Synonyms | hyperforin, 11079-53-1, hiperforina, hyperforine, CHEBI:5834, RM741E34FP, CHEMBL1237210, (1R,5S,6R,7S)-4-hydroxy-6-methyl-1,3,7-tris(3-methylbut-2-en-1-yl)-6-(4-methylpent-3-en-1-yl)-5-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione, (+)-Hyperforin, (1R,5S,6R,7S)-4-hydroxy-5-isobutyryl-6-methyl-1,3,7-tris(3-methylbut-2-en-1-yl)-6-(4-methylpent-3-en-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-oxopropyl)-6-(4-methyl-3-penten-1-yl)-, (1R,5S,6R,7S)-, UNII-RM741E34FP, HSDB 7646, 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-OXOPROPYL)-6-(4-METHYL-3-PENTEN-1-YL)-, (1R,5S,6R,7S)-, HYPERFORIN [MI], Spectrum5_002025, HYPERFORIN [HSDB], HYPERFORIN [WHO-DD], SCHEMBL98723, CHEMBL501711, GTPL2764, Hyperforin, >=85% (HPLC), SCHEMBL15557965, DTXSID90891409, Hyperforin - solution in methanol, IWBJJCOKGLUQIZ-HQKKAZOISA-N, BCP06690, BDBM50193079, MFCD01861497, PDSP2_001346, DB01892, FH64889, NCGC00163120-01, 4-Hydroxy-6-methyl-1,3,7-tris(3-methyl-2-butenyl)-5-(2-methyl-1-oxopropyl)-6-(4-methyl-3-pentenyl) bicyclo(3.3.1)non-3-ene-2,9-dione, HY-116330, CS-0065073, NS00011745, C07608, Q412742, HYPERFORIN (CONSTITUENT OF ST. JOHN'S WORT) [DSC], (1R,5R,7S,8R)-4-hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione, Bicyclo(3.3.1)(1,4)benzodiazepin-5-one, 4-Hydroxy-6-methyl-1,3,7-tris(3-methyl-2-butenyl)-5-(2-methyl-1-oxopropyl)-6-(4-methyl-3-pentenyl)-, (1R,5S,6R,7S)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 71.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCC1C2C |
| Np Classifier Class | Polyprenylated cyclic polyketides (Hop meroterpenoids) |
| Deep Smiles | CC=CCC[C@]C)[C@@H]CC=CC)C))))C[C@]C=O)[C@]6C=O)CC)C)))C=O)C=C6O))CC=CC)C))))))))CC=CC)C)))))))))))C |
| Heavy Atom Count | 39.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2CCCC1C2O |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | P31652, O75469, P08684, Q16637, P10636, P97697, P02791, Q92830, Q96KQ7, P11473, P11021, n.a. |
| Iupac Name | (1R,5R,7S,8R)-4-hydroxy-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Target Id | NPT543, NPT109, NPT93, NPT51, NPT1158, NPT1046, NPT295, NPT228, NPT246, NPT956 |
| Xlogp | 9.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C35H52O4 |
| Scaffold Graph Node Bond Level | O=C1C=CC2CCCC1C2=O |
| Prediction Swissadme | 0.0 |
| Inchi Key | KGSZHKRKHXOAMG-HQKKAZOISA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.6285714285714286 |
| Logs | -5.16 |
| Rotatable Bond Count | 11.0 |
| Logd | 6.701 |
| Synonyms | hyperforin |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C(C)=O)=C(C)O, CC(C)=O, CC=C(C)C |
| Compound Name | Hyperforin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 536.387 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 536.387 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 536.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -8.509041400000001 |
| Inchi | InChI=1S/C35H52O4/c1-22(2)13-12-19-33(11)27(16-14-23(3)4)21-34(20-18-25(7)8)30(37)28(17-15-24(5)6)31(38)35(33,32(34)39)29(36)26(9)10/h13-15,18,26-27,37H,12,16-17,19-21H2,1-11H3/t27-,33+,34+,35-/m0/s1 |
| Smiles | CC(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 |
| Np Classifier Biosynthetic Pathway | Polyketides, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Meroterpenoids |
- 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 Henryi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Hypericum Perforatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Hypericum Scabrum (Plant) Rel Props:Source_db:cmaup_ingredients