Solanogantine
PubChem CID: 182388
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| Compound Synonyms | 63785-19-3, Solanogantine, 3-Aminosolanidan-23-ol, DTXSID80980356, Solanidan-23-ol, 3-amino-, (3beta,5alpha,22beta,23beta,25beta)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 49.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1C2CC2C3CCC4CCCCC4C3CCC12 |
| Np Classifier Class | Steroidal alkaloids |
| Deep Smiles | N[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]C[C@@H]6O)))C))))))))))C)))))))))C |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C1CC1C2CC2CCCCN21 |
| Classyfire Subclass | Steroidal alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 696.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (1S,2R,5S,7S,10S,11S,14S,15R,16S,17R,18S,20R,23S)-7-amino-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracosan-18-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H46N2O |
| Scaffold Graph Node Bond Level | C1CCC2C(C1)CCC1C2CCC2C1CC1C2CC2CCCCN21 |
| Inchi Key | RTCXOPGJLHDJMS-CWYHUBGDSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | solanogantine |
| Esol Class | Moderately soluble |
| Functional Groups | CN, CN(C)C, CO |
| Compound Name | Solanogantine |
| Exact Mass | 414.361 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 414.361 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 414.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C27H46N2O/c1-15-11-23(30)25-16(2)24-22(29(25)14-15)13-21-19-6-5-17-12-18(28)7-9-26(17,3)20(19)8-10-27(21,24)4/h15-25,30H,5-14,28H2,1-4H3/t15-,16+,17+,18+,19-,20+,21+,22+,23+,24+,25-,26+,27+/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]([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)N)C)C)C)O |
| 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 Giganteum (Plant) Rel Props:Reference:ISBN:9788185042084