Dorsmanin E
PubChem CID: 42608003
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| Compound Synonyms | Dorsmanin E, 3',4'-Dihydroxy-bis(6'',6''-dimethyldihydropyrano[2'',3'':5,6][2'',3'':7,8])flavanone, (4S)-4-(3,4-dihydroxyphenyl)-10,10,16,16-tetramethyl-3,9,15-trioxatetracyclo(12.4.0.02,7.08,13)octadeca-1(14),2(7),8(13)-trien-6-one, (4S)-4-(3,4-dihydroxyphenyl)-10,10,16,16-tetramethyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13)-trien-6-one, LMPK12140427, 234429-61-9 |
|---|---|
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 704.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4S)-4-(3,4-dihydroxyphenyl)-10,10,16,16-tetramethyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13)-trien-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C25H28O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JZNUJZPOJAHBOH-IBGZPJMESA-N |
| Fcsp3 | 0.48 |
| Logs | -3.748 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.78 |
| Compound Name | Dorsmanin E |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 424.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 424.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.306808212903226 |
| Inchi | InChI=1S/C25H28O6/c1-24(2)9-7-14-21(30-24)15-8-10-25(3,4)31-23(15)20-18(28)12-19(29-22(14)20)13-5-6-16(26)17(27)11-13/h5-6,11,19,26-27H,7-10,12H2,1-4H3/t19-/m0/s1 |
| Smiles | CC1(CCC2=C(O1)C3=C(C4=C2O[C@@H](CC4=O)C5=CC(=C(C=C5)O)O)OC(CC3)(C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dorstenia Mannii (Plant) Rel Props:Source_db:cmaup_ingredients