Solacongestidine
PubChem CID: 258526
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| Compound Synonyms | Solacongestidine, 984-82-7, CHEBI:69481, NSC 87500, (3beta,5alpha,25beta)-16,28-Secosolanid-22(28)-en-3-ol, 16,28-Secosolanid-22(28)-en-3-ol, (3beta,5alpha,25beta)-, NSC87500, SCHEMBL8432197, CHEMBL1966977, DTXSID80913306, NSC-87500, (3S,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(1S)-1-[(3R)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol, NCI60_041933, Q27137819, 20-(5-Methyl-3,4,5,6-tetrahydropyridin-2-yl)pregnan-3-ol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 32.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CCC3C2CCC2C4CCCCC4CCC23)CC1 |
| Np Classifier Class | Steroidal alkaloids |
| Deep Smiles | O[C@H]CC[C@][C@H]C6)CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5[C@@H]C=NC[C@@H]CC6))C)))))C))))))C)))))))))C |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC(CC2CCC3C2CCC2C4CCCCC4CCC23)NC1 |
| Classyfire Subclass | Steroidal alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 657.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (3S,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(1S)-1-[(3R)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H45NO |
| Scaffold Graph Node Bond Level | C1CCC(CC2CCC3C2CCC2C4CCCCC4CCC23)=NC1 |
| Inchi Key | MSKAAWFUKWQOQS-YNAJWQGRSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | solacongestine |
| Esol Class | Poorly soluble |
| Functional Groups | CN=C(C)C, CO |
| Compound Name | Solacongestidine |
| Exact Mass | 399.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 399.35 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 399.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C27H45NO/c1-17-5-10-25(28-16-17)18(2)22-8-9-23-21-7-6-19-15-20(29)11-13-26(19,3)24(21)12-14-27(22,23)4/h17-24,29H,5-16H2,1-4H3/t17-,18+,19+,20+,21+,22-,23+,24+,26+,27-/m1/s1 |
| Smiles | C[C@@H]1CCC(=NC1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5)O)C)C |
| Np Classifier Biosynthetic Pathway | Alkaloids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Pseudoalkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Solanum Anguivi (Plant) Rel Props:Reference:ISBN:9788172361150