Prolificin A
PubChem CID: 11995285
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| Compound Synonyms | prolificin A, 1-[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5,7-dihydroxy-2-methyl-3-(3-methylbut-2-enyl)-3,4-dihydrochromen-8-yl]-2-methylbutan-1-one, 1-((2R,3S)-2-((3E)-4,8-dimethylnona-3,7-dienyl)-5,7-dihydroxy-2-methyl-3-(3-methylbut-2-enyl)-3,4-dihydrochromen-8-yl)-2-methylbutan-1-one, CHEMBL448374, 917600-63-6 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 786.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 1-[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5,7-dihydroxy-2-methyl-3-(3-methylbut-2-enyl)-3,4-dihydrochromen-8-yl]-2-methylbutan-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 9.5 |
| Molecular Formula | C31H46O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KNWRSKBHVUABNU-YIYKOETFSA-N |
| Fcsp3 | 0.5806451612903226 |
| Logs | -3.318 |
| Rotatable Bond Count | 11.0 |
| Logd | 6.165 |
| Compound Name | Prolificin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 482.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 482.34 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 482.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -8.218628142857144 |
| Inchi | InChI=1S/C31H46O4/c1-9-23(7)29(34)28-27(33)19-26(32)25-18-24(16-15-21(4)5)31(8,35-30(25)28)17-11-14-22(6)13-10-12-20(2)3/h12,14-15,19,23-24,32-33H,9-11,13,16-18H2,1-8H3/b22-14+/t23?,24-,31+/m0/s1 |
| Smiles | CCC(C)C(=O)C1=C(C=C(C2=C1O[C@]([C@H](C2)CC=C(C)C)(C)CC/C=C(\C)/CCC=C(C)C)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Prolificum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all