Solasodine
PubChem CID: 442985
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| Compound Synonyms | solasodine, 126-17-0, Purapuridine, Solanearpidine, Solasodin, (-)-Solasodine, Solancarpidine, SOLASADINE, CHEBI:9190, Solanidine-S, SOLASODINE [MI], Solasod-5-en-3beta-ol, Solasod-5-en-3-beta-ol, L40Y453Y96, SOLASODINE [WHO-DD], (3beta,22alpha,25R)-spirosol-5-en-3-ol, UNII-L40Y453Y96, HSDB 3538, EINECS 204-774-2, NSC 178260, NSC 179187, NSC-178260, BRN 0094578, (25R)-22alpha-spirosol-5-en-3beta-ol, Spirosol-5-en-3-ol, (3beta,22alpha,25R)-, solassodine, 4-27-00-02000 (Beilstein Handbook Reference), Spirosol-5-en-3-ol, (3.beta.,22.alpha.,25R)-, (3.BETA.,22.ALPHA.,25R)-SPIROSOL-5-EN-3-OL, delta5-20Betaf,22alphaf,25alphaf,27-azaspirosten-3beta-ol, spiro[8h-naphth[2',1':4,5]indeno[2,1-b]furan-8,2'-piperidine], NSC-179187, solasodine, (3beta,22beta,25S)-isomer, (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-ol, (2S,2'R,4aR,4bS,5'R,6aS,6bR,7S,9aS,10aS,10bS)-4a,5',6a,7-tetramethyl-1,2,3,4,4a,4b,5,6,6a,6b,7,9a,10,10a,10b,11-hexadecahydrospiro[naphtho[2',1':4,5]indeno[2,1-b]furan-8,2'-piperidin]-2-ol, (4S,5'R,6aR,6bS,8aS,8bR,9S,10R,11aS,12aS,12bS)-5',6a,8a,9-Tetramethyl-1,3,4,5,6,6a,6b,7,8,8a,8b,9,11a,12,12a,12b-hexadecahydrospiro[naphtho[2',1':4,5]indeno[2,1-b]furan-10,2'-piperidin]-4-ol, 5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-ol, Solasod-5-en-3.beta.-ol, SR-01000814832, SolanidineS, SOLASODINE HYDROCHLORIDE BASE, Purapuridine, Solancarpidine, Solasodin, Spiro(8H-naphth(2',1':4,5)indeno(2,1-b)furan-8,2'-piperidine), NSC178260, Solasod5en3betaol, (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icos-18-ene-6,2'-piperidine)-16-ol, (2S,2'R,4aR,4bS,5'R,6aS,6bR,7S,9aS,10aS,10bS)-4a,5',6a,7-tetramethyl-1,2,3,4,4a,4b,5,6,6a,6b,7,9a,10,10a,10b,11-hexadecahydrospiro(naphtho(2',1':4,5)indeno(2,1-b)furan-8,2'-piperidin)-2-ol, 5',7,9,13-tetramethylspiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icos-18-ene-6,2'-piperidine)-16-ol, Spiro(8H-naphth(2',1':4,5)indeno(2,1-b)furan-8,2'-piperidine), spirosol-5-en-3-ol deriv., Spiro[8H-naphth[2',1':4,5]indeno[2,1-b]furan-8,2'-piperidine], spirosol-5-en-3-ol deriv., Solasod-5-en-3b-ol, Solasod-5-en-3I2-ol, Prestwick3_000663, solasodine citrate, (3alpha,22alpha,25R)-isomer, BSPBio_000725, MLS001164064, SCHEMBL456185, BPBio1_000799, CHEMBL518252, Solasodine - Bio-X trade mark, KWVISVAMQJWJSZ-VKROHFNGSA-N, DTXSID101030558, HMS2097E07, HMS2862C06, HY-N0068, MFCD00037844, AKOS015969707, CS-1651, OS73940, (3b,22a,25R)-Spirosol-5-en-3-ol, NCGC00179461-01, Spirosol5en3ol, (3beta,22alpha,25R), BS300158, SMR000539436, AB00513879, NS00041398, Q740439, SR-01000814832-3, SR-01000814832-4, Spirosol-5-en-3-ol, (3beta,22alpha,25R)-(9CI), delta520betaf,22alphaf,25alphaf,27Azaspirosten3betaol, 204-774-2, 38675-34-2 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 41.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2 |
| Np Classifier Class | Steroidal alkaloids |
| Deep Smiles | C[C@@H]CC[C@@]NC6))O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC=C[C@][C@H]6CC%10)))C)CC[C@@H]C6)O))))))))))C |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)NC1 |
| Classyfire Subclass | Steroidal alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 749.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Uniprot Id | P04637, C4YTQ8, B9W6M3, P27695, n.a. |
| Iupac Name | (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H43NO2 |
| Scaffold Graph Node Bond Level | C1=C2CCCCC2C2CCC3C4CC5(CCCCN5)OC4CC3C2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KWVISVAMQJWJSZ-VKROHFNGSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.925925925925926 |
| Logs | -4.895 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.373 |
| Synonyms | alpha-solanigrine, solasodin, solasodine |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, CN[C@@](C)(C)OC, CO |
| Compound Name | Solasodine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 413.329 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 413.329 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 413.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.800305200000001 |
| Inchi | InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1 |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| 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 Ardisia Sieboldii (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 Asperula Odorata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Boronia Lanceolata (Plant) Rel Props:Source_db:npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Campanula Pendula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Capparis Angulata (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 Chlorophytum Tuberosum (Plant) Rel Props:Reference:ISBN:9788171360536 - 16. Outgoing r'ship
FOUND_INto/from Cinnamomum Pedunculatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Clerodendrum Infortunatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Corydalis Crystallina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Cyphomandra Betacea (Plant) Rel Props:Reference:ISBN:9788172362133 - 20. Outgoing r'ship
FOUND_INto/from Dysosma Pleiantha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Eucalyptus Campanulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Euphorbia Cattimandoo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Hemiphragma Heterophyllum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Hymenocallis Rotata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Klaseopsis Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Lasianthus Wallichii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Lomandra Hastilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Mercurialis Leiocarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Neolitsea Sericea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Ochradenus Baccatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Paeonia Veitchii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Plantago Ovata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Podocarpus Sellowii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Primula Denticulata (Plant) Rel Props:Source_db:npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Rabdosia Excisa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 36. Outgoing r'ship
FOUND_INto/from Rhamnus Procumbens (Plant) Rel Props:Source_db:npass_chem_all - 37. Outgoing r'ship
FOUND_INto/from Rubus Foliolosus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 38. Outgoing r'ship
FOUND_INto/from Solanum Aculeatissimum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 39. Outgoing r'ship
FOUND_INto/from Solanum Americanum (Plant) Rel Props:Reference:https://doi.org/10.1002/minf.201000163 - 40. Outgoing r'ship
FOUND_INto/from Solanum Anguivi (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172361150 - 41. Outgoing r'ship
FOUND_INto/from Solanum Aviculare (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/13948886 - 42. Outgoing r'ship
FOUND_INto/from Solanum Dubium (Plant) Rel Props:Reference:ISBN:9788185042114 - 43. Outgoing r'ship
FOUND_INto/from Solanum Dulcamara (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/17396951 - 44. Outgoing r'ship
FOUND_INto/from Solanum Elaeagnifolium (Plant) Rel Props:Reference:ISBN:9780387706375 - 45. Outgoing r'ship
FOUND_INto/from Solanum Erianthum (Plant) Rel Props:Reference:ISBN:9788185042084; ISBN:9788185042114 - 46. Outgoing r'ship
FOUND_INto/from Solanum Ferox (Plant) Rel Props:Reference:ISBN:9788172361150 - 47. Outgoing r'ship
FOUND_INto/from Solanum Incanum (Plant) Rel Props:Reference:ISBN:9788185042114 - 48. Outgoing r'ship
FOUND_INto/from Solanum Kurzii (Plant) Rel Props:Reference:ISBN:9788185042145 - 49. Outgoing r'ship
FOUND_INto/from Solanum Melongena (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172361150; ISBN:9788185042053; ISBN:9788185042138; ISBN:9788185042145 - 50. Outgoing r'ship
FOUND_INto/from Solanum Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 51. Outgoing r'ship
FOUND_INto/from Solanum Platanifolium (Plant) Rel Props:Reference:ISBN:9788185042145 - 52. Outgoing r'ship
FOUND_INto/from Solanum Spirale (Plant) Rel Props:Reference:ISBN:9788185042138 - 53. Outgoing r'ship
FOUND_INto/from Solanum Surattense (Plant) Rel Props:Reference:ISBN:9788172361150; ISBN:9788172363093; ISBN:9788185042145 - 54. Outgoing r'ship
FOUND_INto/from Solanum Torvum (Plant) Rel Props:Reference:ISBN:9788185042145 - 55. Outgoing r'ship
FOUND_INto/from Solanum Trilobatum (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172361150; ISBN:9788185042145; ISBN:9789327275590 - 56. Outgoing r'ship
FOUND_INto/from Solanum Tuberosum (Plant) Rel Props:Reference:ISBN:9788185042145 - 57. Outgoing r'ship
FOUND_INto/from Solanum Viarum (Plant) Rel Props:Reference:ISBN:9788185042084 - 58. Outgoing r'ship
FOUND_INto/from Solanum Virginianum (Plant) Rel Props:Reference:ISBN:9788171360536 - 59. Outgoing r'ship
FOUND_INto/from Solanum Wrightii (Plant) Rel Props:Reference:ISBN:9788185042053 - 60. Outgoing r'ship
FOUND_INto/from Spinacia Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 61. Outgoing r'ship
FOUND_INto/from Teucrium Cossonii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 62. Outgoing r'ship
FOUND_INto/from Thuja Dolabrata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 63. Outgoing r'ship
FOUND_INto/from Turnera Ulmifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 64. Outgoing r'ship
FOUND_INto/from Vitis Labrusca (Plant) Rel Props:Source_db:npass_chem_all - 65. Outgoing r'ship
FOUND_INto/from Withania Somnifera (Plant) Rel Props:Reference:ISBN:9788172361150