Scortechinone A
PubChem CID: 44559179
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Scortechinone A, (1R,2R,7R,16S,18S)-11-hydroxy-16-methoxy-6,6,7,20,20-pentamethyl-10,18-bis(3-methylbut-2-enyl)-3,8,19-trioxahexacyclo(14.4.1.02,14.02,18.04,12.05,9)henicosa-4(12),5(9),10,14-tetraene-13,17-dione, (1R,2R,7R,16S,18S)-11-hydroxy-16-methoxy-6,6,7,20,20-pentamethyl-10,18-bis(3-methylbut-2-enyl)-3,8,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.05,9]henicosa-4(12),5(9),10,14-tetraene-13,17-dione, CHEMBL449482, 313354-18-6 |
|---|---|
| Topological Polar Surface Area | 91.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,2R,7R,16S,18S)-11-hydroxy-16-methoxy-6,6,7,20,20-pentamethyl-10,18-bis(3-methylbut-2-enyl)-3,8,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.05,9]henicosa-4(12),5(9),10,14-tetraene-13,17-dione |
| Prediction Hob | 0.0 |
| Xlogp | 6.8 |
| Molecular Formula | C34H42O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JXVGZQWFGMBBFV-UORHYOFISA-N |
| Fcsp3 | 0.5882352941176471 |
| Logs | -4.71 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.256 |
| Compound Name | Scortechinone A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 562.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 562.293 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 562.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.422551282926832 |
| Inchi | InChI=1S/C34H42O7/c1-17(2)11-12-20-25(35)23-26(36)21-15-32(38-10)16-22-31(8,9)41-33(29(32)37,14-13-18(3)4)34(21,22)40-28(23)24-27(20)39-19(5)30(24,6)7/h11,13,15,19,22,35H,12,14,16H2,1-10H3/t19-,22-,32-,33-,34+/m1/s1 |
| Smiles | C[C@@H]1C(C2=C(O1)C(=C(C3=C2O[C@]45[C@@H]6C[C@](C=C4C3=O)(C(=O)[C@]5(OC6(C)C)CC=C(C)C)OC)O)CC=C(C)C)(C)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Scortechinii (Plant) Rel Props:Source_db:cmaup_ingredients