Kurchessine
PubChem CID: 442979
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| Compound Synonyms | Kurchessine, Irehdiamine I, Sarcodinine, Kurchessine [MI], 6869-45-0, Kurchessin, UNII-618227L15H, 618227L15H, CHEBI:6145, CHEMBL344384, (3beta,20S)-N,N,N,N-Tetramethylpregn-5-ene-3,20-diamine, DTXSID30332028, Pregn-5-ene-3,20-diamine, N3,N3,N20,N20-tetramethyl-, (3beta,20S)-, (3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-N,N,10,13-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine, Pregn-5-ene-3.beta.,20.alpha.-diamine, N,N,N',N'-tetramethyl-, Pregn-5-ene-3,20-diamine, N,N,N',N'-tetramethyl-, (3.beta.,20S)-, 3.beta.,20.alpha.-Bis(dimethylamino)pregn-5-ene, (3.BETA.,20S)-N,N,N,N-TETRAMETHYLPREGN-5-ENE-3,20-DIAMINE, PREGN-5-ENE-3,20-DIAMINE, N3,N3,N20,N20-TETRAMETHYL-, (3.BETA.,20S)-, (3S,8S,9S,10R,13S,14S,17S)-17-((S)-1-(dimethylamino)ethyl)-N,N,10,13-tetramethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine, (3S,8S,9S,10R,13S,14S,17S)-17-((1S)-1-(Dimethylamino)Ethyl)-N,N,10,13-Tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-Dodecahydro-1H-Cyclopenta(A)Phenanthren-3-Amine, C10813, SCHEMBL2230965, DTXCID30283122, BDBM50421628, HY-123252, 3beta,20alpha-Bis(dimethylamino)pregn-5-ene, Q27107104, Pregn-5-ene-3beta,20alpha-diamine, N,N,N',N'-tetramethyl-, Pregn-5-ene-3,20-diamine, N,N,N',N'-tetramethyl-, (3beta,20S)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 6.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Np Classifier Class | Pregnane steroids, Steroidal alkaloids |
| Deep Smiles | CN[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5[C@@H]NC)C))C))))))C))))))))C6))C)))))C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Classyfire Subclass | Azasteroids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 593.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | P22303 |
| Iupac Name | (3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-N,N,10,13-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Target Id | NPT204 |
| Xlogp | 5.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H44N2 |
| Scaffold Graph Node Bond Level | C1=C2CCCCC2C2CCC3CCCC3C2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YTNIUPZRMQLHNV-XSIUSZODSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.92 |
| Logs | -3.858 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.184 |
| Synonyms | alpha-kurchessine, kurchessine, kurchiphyllamine, kurchiphylline |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, CN(C)C |
| Compound Name | Kurchessine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 372.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.35 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 372.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.606374199999999 |
| Inchi | InChI=1S/C25H44N2/c1-17(26(4)5)21-10-11-22-20-9-8-18-16-19(27(6)7)12-14-24(18,2)23(20)13-15-25(21,22)3/h8,17,19-23H,9-16H2,1-7H3/t17-,19-,20-,21+,22-,23-,24-,25+/m0/s1 |
| Smiles | C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)N(C)C)C)C)N(C)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Steroids, Pseudoalkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Formosana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Anisocycla Grandidieri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Asparagus Setaceus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Bambusa Tulda (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Bidens Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Croton Balsamifer (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Elsholtzia Stauntonii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Flindersia Australis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Haemanthus Tigrinus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Heliotropium Angiospermum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Holarrhena Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Mentha Suaveolens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Papaver Hybrid (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Pinus Bungeana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Piper Hostmannianum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Protea Compacta (Plant) Rel Props:Source_db:npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Rubus Moluccanus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Sarcococca Saligna (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Typhonium Flagelliforme (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all