Nepapakistamine
PubChem CID: 10075640
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | NEPAPAKISTAMINE, CHEMBL500603, ((2S,3S,4R,5R,8R,9S,10R,13S,14S)-4-acetyloxy-10,13-dimethyl-17-((1S)-1-(methylamino)ethyl)-3-(((E)-2-methylbut-2-enoyl)amino)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta(a)phenanthren-2-yl) acetate, [(2S,3S,4R,5R,8R,9S,10R,13S,14S)-4-acetyloxy-10,13-dimethyl-17-[(1S)-1-(methylamino)ethyl]-3-[[(E)-2-methylbut-2-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate, BDBM50242346, [(20S)-20-(N-methylamino)-3beta-(tigloylamino)-5alpha-pregn-16-en-2 beta,4 beta-diacetate] |
|---|---|
| Topological Polar Surface Area | 93.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | O42275, P81908 |
| Iupac Name | [(2S,3S,4R,5R,8R,9S,10R,13S,14S)-4-acetyloxy-10,13-dimethyl-17-[(1S)-1-(methylamino)ethyl]-3-[[(E)-2-methylbut-2-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.9 |
| Molecular Formula | C31H48N2O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RDGDPUWHVFLIIR-MIFLDMCISA-N |
| Fcsp3 | 0.7741935483870968 |
| Logs | -3.863 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.125 |
| Compound Name | Nepapakistamine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 528.356 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 528.356 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 528.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.8661508000000016 |
| Inchi | InChI=1S/C31H48N2O5/c1-9-17(2)29(36)33-27-26(37-19(4)34)16-31(7)24-14-15-30(6)22(18(3)32-8)12-13-23(30)21(24)10-11-25(31)28(27)38-20(5)35/h9,12,18,21,23-28,32H,10-11,13-16H2,1-8H3,(H,33,36)/b17-9+/t18-,21-,23-,24-,25-,26-,27-,28+,30+,31+/m0/s1 |
| Smiles | C/C=C(\C)/C(=O)N[C@H]1[C@H](C[C@]2([C@H]([C@H]1OC(=O)C)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC=C4[C@H](C)NC)C)C)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actinidia Rubricaulis (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Eschweilera Coriacea (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Iryanthera Coriacea (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Kielmeyera Coriacea (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Litsea Coriacea (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Melicope Sarcococca (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Sarcococca Coriacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Sarcococca Hookeriana (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Sarcococca Pruniformis (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Sarcococca Saligna (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Sarcococca Vagans (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Sarcococca Wallichii (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Terminalia Coriacea (Plant) Rel Props:Reference: