Demissidine
PubChem CID: 101379
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| Compound Synonyms | Demissidine, 474-08-8, Dihydrosolanidine, Solanin D, Solanine D, Solanidan-3beta-ol, 5alpha-Solanidan-3beta-ol, Demissidin, (3-beta,5-alpha)-Solanidan-3-ol, Solanidan-3-ol, (3beta,5alpha)-, EINECS 207-478-1, 5-alpha-Solanidan-3-beta-ol, NSC 409074, UNII-VG66W0726Y, 22R,25S-5alpha-Solanidanine-3beta-ol, (22R,25S)-5alpha-Solanidan-3beta-ol, (22S,25S)-5alpha-Solanidan-3beta-ol, (3beta,5alpha)-Solanidan-3-ol, (22S,25S)-5-alpha-Solanidan-3-beta-ol, 5alpha-Solanidan-3beta-ol, (22R,25S)-, VG66W0726Y, (22S,25S)-5-alpha-Solanidanine-3-beta-ol, (1S,2R,5S,7S,10S,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]tetracosan-7-ol, Solanidan-3-ol, (3-beta,5-alpha)-, NSC-409074, Solanidan-3-ol, (3.beta.,5.alpha.)-, (22R,25S)-5.alpha.-Solanidan-3.beta.-ol, 5.alpha.-Solanidan-3.beta.-ol, (1S,2R,5S,7S,10S,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)tetracosan-7-ol, MFCD00200961, 22R,25S-5.alpha.-Solanidanine-3.beta.-ol, (22S,25S)-5-.alpha.-Solanidan-3-.beta.-ol, 5.alpha.-Solanidan-3.beta.-ol, (22R,25S)-, (22S,25S)-5-.alpha.-Solanidanine-3-.beta.-ol, SCHEMBL2683829, CHEMBL2165408, CHEBI:166814, DTXSID801318127, 5alpha-Solanidan-3beta-ol (8CI), (3 beta,5 alpha)-solanidan-3-ol, HY-N8890, LMST01150001, AKOS040761609, CCG-208467, CS-0149304, NS00042882, Solanidan-3-ol, (3-beta,5-alpha)-(9CI), SR-05000002229, SR-05000002229-2, Q27291814, (22R,23R,24S)-3a,22,23-Trihydroxy-7-oxa-5a-ergostane-6-one, 207-478-1 |
|---|---|
| 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@H]C6)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)))))))))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 | 663.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,2R,5S,7S,10S,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]tetracosan-7-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H45NO |
| Scaffold Graph Node Bond Level | C1CCC2C(C1)CCC1C2CCC2C1CC1C2CC2CCCCN21 |
| Inchi Key | JALVTHFTYRPDMB-HRRTYWNUSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | demissidine |
| Esol Class | Poorly soluble |
| Functional Groups | CN(C)C, CO |
| Compound Name | Demissidine |
| 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 | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C27H45NO/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/h16-25,29H,5-15H2,1-4H3/t16-,17+,18-,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[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C |
| 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 Solanum Anguivi (Plant) Rel Props:Reference:ISBN:9788172361150