Chonemorphine
PubChem CID: 165208
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| Compound Synonyms | Chonemorphine, 3AYM0KA3QK, 4282-07-9, UNII-3AYM0KA3QK, CHONEMORPHINE [MI], CHEMBL498645, (3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine, Pregnane-3,20-diamine, N20,N20-dimethyl-, (3beta,5alpha,20S)-, 5.ALPHA.-PREGNANE-3.BETA.,20.ALPHA.-DIAMINE, N20,N20-DIMETHYL-, PREGNANE-3,20-DIAMINE, N20,N20-DIMETHYL-, (3.BETA.,5.ALPHA.,20S)-, (3S,5S,8R,9S,10S,13S,14S,17S)-17-((1S)-1-(dimethylamino)ethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta(a)phenanthren-3-amine, SCHEMBL5425288, DTXSID40962714, BDBM50272517, AKOS040740318, AK-693/21159015, Q27256983, 5ALPHA-PREGNANE-3BETA,20ALPHA-DIAMINE, N20,N20-DIMETHYL- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 29.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Np Classifier Class | Pregnane steroids, Steroidal alkaloids |
| Deep Smiles | N[C@H]CC[C@][C@H]C6)CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5[C@@H]NC)C))C))))))C)))))))))C |
| Heavy Atom Count | 25.0 |
| 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 | 502.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | P22303, P06276 |
| Iupac Name | (3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Target Id | NPT204, NPT439 |
| Xlogp | 5.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H42N2 |
| Scaffold Graph Node Bond Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MJGLREGOLPEPID-GHKGYAFRSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 1.0 |
| Logs | -3.847 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.585 |
| Synonyms | chonemorphine |
| Esol Class | Moderately soluble |
| Functional Groups | CN, CN(C)C |
| Compound Name | Chonemorphine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 346.335 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.335 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 346.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.4226378 |
| Inchi | InChI=1S/C23H42N2/c1-15(25(4)5)19-8-9-20-18-7-6-16-14-17(24)10-12-22(16,2)21(18)11-13-23(19,20)3/h15-21H,6-14,24H2,1-5H3/t15-,16-,17-,18-,19+,20-,21-,22-,23+/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@@H](C4)N)C)C)N(C)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Steroids, Pseudoalkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Chonemorpha Fragrans (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9780387706375; ISBN:9788185042053 - 2. Outgoing r'ship
FOUND_INto/from Eriolaena Hookeriana (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Iris Hookeriana (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Melicope Sarcococca (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Sarcococca Coriacea (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Sarcococca Hookeriana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Sarcococca Pruniformis (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Sarcococca Saligna (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Sarcococca Vagans (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Sarcococca Wallichii (Plant) Rel Props:Reference: