Spiropachysine
PubChem CID: 209254
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Spiropachysine, 19587-41-8, CHEMBL456512, (3R,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-2',10,13-trimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3'-isoindole]-1'-one, (1R,20'S)-20'-Dimethylamino-2-methylspiro[1H-isoindole-1,3'-[5alpha]pregnan]-3(2H)-one, (+)-Spiropachysine, DTXSID50941353, BDBM50412079, Spiro(1H-isoindole-1,3'-pregnan)-3(2H)-one, 20'-(dimethylamino)-2-methyl-, (3'-alpha,5'-alpha,20'S)-, NS00094291, 17-[1-(Dimethylamino)ethyl]-2',10,13-trimethyl-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrospiro[cyclopenta[a]phenanthrene-3,1'-isoindol]-3'(2'H)-one |
|---|---|
| Topological Polar Surface Area | 23.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 824.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | Q9UBM7 |
| Iupac Name | (3R,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-2',10,13-trimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3'-isoindole]-1'-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.1 |
| Molecular Formula | C31H46N2O |
| Prediction Swissadme | 0.0 |
| Inchi Key | SLGWGPQWJRVPAD-PZOAWPBASA-N |
| Fcsp3 | 0.7741935483870968 |
| Logs | -5.991 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.81 |
| Compound Name | Spiropachysine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 462.361 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.361 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 462.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.18046463529412 |
| Inchi | InChI=1S/C31H46N2O/c1-20(32(4)5)24-13-14-25-22-12-11-21-19-31(27-10-8-7-9-23(27)28(34)33(31)6)18-17-29(21,2)26(22)15-16-30(24,25)3/h7-10,20-22,24-26H,11-19H2,1-6H3/t20-,21-,22-,24+,25-,26-,29-,30+,31+/m0/s1 |
| Smiles | C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@]5(C4)C6=CC=CC=C6C(=O)N5C)C)C)N(C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asperugo Procumbens (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Boerhavia Procumbens (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Coldenia Procumbens (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Flemingia Procumbens (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Harpagophytum Procumbens (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Hypecoum Procumbens (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Justicia Procumbens (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Launaea Procumbens (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Mecardonia Procumbens (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Pachysandra Procumbens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Pachysandra Terminalis (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Rhamnus Procumbens (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Tridax Procumbens (Plant) Rel Props:Reference: