Solanidine
PubChem CID: 65727
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| Compound Synonyms | Solanidine, 80-78-4, Solatubine, Solatubin, Solanidin, 22R,25S-Solanidanine, Solanid-5-en-3beta-ol, 22R,25S-Solanidine, 3-beta-Solanid-5-en-3-ol, Solanid-5-en-3-beta-ol, CCRIS 6508, Solanid-5-en-3-ol, (3beta)-, Solanid-5-en-3.beta.-ol, EINECS 201-309-5, UNII-W7801OHM8B, NSC 76025, Solanid-5-en-3-ol, (3.beta.)-, BRN 0045370, W7801OHM8B, CHEBI:28374, SOLANIDINE [MI], Solanid-5-en-3-ol, (3-beta)-, NSC-76025, (3beta)-solanid-5-en-3-ol, (1S,2S,7S,10R,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-ol, DTXSID701018960, 4-21-00-01398 (Beilstein Handbook Reference), NSC76025, Solanid-5-en-3-ol, 3.beta.-Solanid-5-en-3-ol, (-)-solanidine, (1S,2S,7S,10R,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo(12.10.0.02,11.05,10.015,23.017,22)tetracos-4-en-7-ol, (2S,4aR,4bS,6aS,6bR,7S,7aR,10S,12aS,13aS,13bS)-4a,6a,7,10-tetramethyl-2,3,4,4a,4b,5,6,6a,6b,7,7a,8,9,10,11,12a,13,13a,13b,14-icosahydro-1H-naphtho(2',1':4,5)indeno(1,2-b)indolizin-2-ol, (2S,4aR,4bS,6aS,6bR,7S,7aR,10S,12aS,13aS,13bS)-4a,6a,7,10-tetramethyl-2,3,4,4a,4b,5,6,6a,6b,7,7a,8,9,10,11,12a,13,13a,13b,14-icosahydro-1H-naphtho[2',1':4,5]indeno[1,2-b]indolizin-2-ol, Solanid-5-en-3b-ol, (22R,25S)-solanidine, (22R,25S)-solanidanine, 3beta-Solanid-5-en-3-ol, SCHEMBL336752, Solanid-5-en-3beta-ol(8CI), CHEMBL1980466, GTPL12500, Solanid-5-en-3beta-ol (8CI), 3-b-Solanid-5-en-3-ol(9cl), DTXCID801476971, 3-beta-Solanid-5-en-3-ol(9cl), HY-N7271, Solanidine, >=97.0% (HPLC), LMST01150007, MFCD00056839, AKOS040738795, FS76516, solanid-5-en-3-ol (ACD/Name 4.0), Solanid-5-en-3-ol, (3beta)-(9CI), DA-67683, MS-26717, NCI60_041673, Solanid-5-en-3-ol, (3-beta)-(9CI), CS-0111098, C06543, G12145, Q3489153, 201-309-5 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 23.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1C2CC2C3CCC4CCCCC4C3CCC12 |
| Np Classifier Class | Steroidal alkaloids |
| Deep Smiles | O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@@H]N5C[C@H]CC6))C))))))))))C))))))))C6))C |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C1CC1C2CC2CCCCN21 |
| Classyfire Subclass | Steroidal alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 715.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,2S,7S,10R,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-ol |
| Prediction Hob | 1.0 |
| Class | Steroids and steroid derivatives |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.1 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Steroidal alkaloids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H43NO |
| Scaffold Graph Node Bond Level | C1=C2CCCCC2C2CCC3C(CC4C3CC3CCCCN34)C2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JVKYZPBMZPJNAJ-OQFNDJACSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.925925925925926 |
| Logs | -5.38 |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Logd | 4.996 |
| Synonyms | (-)-Solanidine, (22R,25S)-Solanidanine, (22R,25S)-Solanidine, (2S,4AR,4BS,6as,6BR,7S,7ar,10S,12as,13as,13BS)-4a,6a,7,10-tetramethyl-2,3,4,4a,4b,5,6,6a,6b,7,7a,8,9,10,11,12a,13,13a,13b,14-icosahydro-1H-naphtho[2',1':4,5]indeno[1,2-b]indolizin-2-ol, (3beta)-Solanid-5-en-3-ol, 3-beta-Solanid-5-en-3-ol, Solanid-5-en-3-beta-ol, Solanidin, Solatubin, Solatubine, (3b)-Solanid-5-en-3-ol, (3Β)-solanid-5-en-3-ol, 3-b-Solanid-5-en-3-ol, 3-Β-solanid-5-en-3-ol, Solanid-5-en-3-b-ol, Solanid-5-en-3-β-ol, Solanid-5-en-3beta-ol, Solanid-5-en-3b-ol, Solanid-5-en-3β-ol, 22R,25S-Solanidanine, 22R,25S-Solanidine, 3-b-Solanid-5-en-3-ol(9CL), 3-beta-Solanid-5-en-3-ol(9CL), Solanid-5-en-3-ol, Solanid-5-en-3-ol (acd/name 4.0), Solanid-5-en-3.beta.-ol, Solanid-5-en-3beta-ol(8ci), solanidine |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, CN(C)C, CO |
| Compound Name | Solanidine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 397.334 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 397.334 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 397.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -6.142111400000001 |
| Inchi | InChI=1S/C27H43NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,29H,5,7-15H2,1-4H3/t16-,17+,19-,20+,21-,22-,23+,24-,25-,26-,27-/m0/s1 |
| Smiles | C[C@H]1CC[C@@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)C |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Solanidines and derivatives |
| Np Classifier Superclass | Pseudoalkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Lemmoni (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Achillea Pratensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Alcea Nudiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Anaphalis Margaritacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Artemisia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Arum Montanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Boronia Lanceolata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Campanula Pendula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Capparis Angulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Carissa Spinarum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Chloranthus Holostegius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Chlorella Pyrenoidosa (Plant) Rel Props:Source_db:npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Cinnamomum Pedunculatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Clerodendrum Infortunatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Corydalis Crystallina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Dysosma Pleiantha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Eucalyptus Campanulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Euphorbia Cattimandoo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Garcinia Quaesita (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Hemiphragma Heterophyllum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Klaseopsis Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Lasianthus Wallichii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Leptactina Senegambica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Lomandra Hastilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Mercurialis Leiocarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Neolitsea Sericea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Ochradenus Baccatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Plantago Ovata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Podocarpus Sellowii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Primula Denticulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Rubus Foliolosus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Solanum Anguivi (Plant) Rel Props:Reference:ISBN:9788172361150 - 35. Outgoing r'ship
FOUND_INto/from Solanum Dulcamara (Plant) Rel Props:Reference:ISBN:9788172361266 - 36. Outgoing r'ship
FOUND_INto/from Solanum Erianthum (Plant) Rel Props:Reference:ISBN:9788185042114 - 37. Outgoing r'ship
FOUND_INto/from Solanum Indicum (Plant) Rel Props:Reference:ISBN:9788172361266 - 38. Outgoing r'ship
FOUND_INto/from Solanum Tuberosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 39. Outgoing r'ship
FOUND_INto/from Spinacia Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 40. Outgoing r'ship
FOUND_INto/from Tanacetum Parthenium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 41. Outgoing r'ship
FOUND_INto/from Teucrium Cossonii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 42. Outgoing r'ship
FOUND_INto/from Thuja Dolabrata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 43. Outgoing r'ship
FOUND_INto/from Turnera Ulmifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 44. Outgoing r'ship
FOUND_INto/from Veratrum Grandiflorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all