Solanocapsine
PubChem CID: 73419
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| Compound Synonyms | Solanocapsine, Solanocapsin, 639-86-1, UNII-WWQ51S32N8, NSC 102622, WWQ51S32N8, NSC102622, SOLANOCAPSINE [MI], NSC-102622, CHEBI:9189, (1S,2R,5S,7S,10S,11S,14S,15R,16S,17R,20R,22S,24R)-7-amino-10,14,16,20-tetramethyl-23-oxa-18-azahexacyclo[12.11.0.02,11.05,10.015,24.017,22]pentacosan-22-ol, 16,28-Secosolanidan-23-ol, 3-amino-16,23-epoxy-, (3beta,5alpha,16alpha,22alpha,23beta,25beta)-, 3.BETA.-AMINO-22,26-IMINO-16.BETA.,23-OXIDO-5.ALPHA.,22R,23S,25R-CHOLESTAN-23-OL, (1S,2R,5S,7S,10S,11S,14S,15R,16S,17R,20R,22S,24R)-7-amino-10,14,16,20-tetramethyl-23-oxa-18-azahexacyclo(12.11.0.02,11.05,10.015,24.017,22)pentacosan-22-ol, 16,28-Secosolanidan-23-ol, 3-amino-16,23-epoxy-, (3.beta.,5.alpha.,16.alpha.,22.alpha.,23.beta.,25.beta.)-, amino(tetramethyl)[?]ol, CHEMBL2002365, DTXSID00980818, Naphth(2'',1'':4',5')indeno(1',2':5,6)pyrano(3,2-b)pyridine, 16,28-secosolanidan-23-ol deriv., Naphth[2'',1'':4',5']indeno[1',2':5,6]pyrano[3,2-b]pyridine, 16,28-secosolanidan-23-ol deriv., NCI60_000071, NS00094329, Q14035668, 16, 3-amino-16,23-epoxy-, (3.beta.,5.alpha.,16.alpha.,22.alpha.,23.beta.,25.beta.)-, 3BETA-AMINO-22,26-IMINO-16BETA,23-OXIDO-5ALPHA,22R,23S,25R-CHOLESTAN-23-OL, 16,28-Secosolanidan-23-ol, 3-amino-16,23-epoxy-, (3beta,5alpha,16alpha,22alpha,23beta,25beta)-(9CI), Naphth[2'',1'':4',5']indeno[1',2':5,6]pyrano[3,2-b]pyridin-11a(1H)-ol,2-aminodocosahydro-4a,6a,7,10-tetramethyl-, (2S,4aS,4bS,6aS,6bR,7S,7aR,10R,11aS,12aR,13aS,13bR,15aS)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 67.5 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CC3C(CC2C1)CC1C3CCC2C3CCCCC3CCC21 |
| 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][C@]O6)O)C[C@H]CN6))C))))))))))C)))))))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C3CC4NCCCC4OC3CC21 |
| Classyfire Subclass | Steroidal alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 730.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (1S,2R,5S,7S,10S,11S,14S,15R,16S,17R,20R,22S,24R)-7-amino-10,14,16,20-tetramethyl-23-oxa-18-azahexacyclo[12.11.0.02,11.05,10.015,24.017,22]pentacosan-22-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H46N2O2 |
| Scaffold Graph Node Bond Level | C1CCC2C(C1)CCC1C2CCC2C3CC4NCCCC4OC3CC21 |
| Inchi Key | ZPTJKUUQUDRHTL-QAQRTNARSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | solanocapsine |
| Esol Class | Moderately soluble |
| Functional Groups | CN, CNC, C[C@](C)(O)OC |
| Compound Name | Solanocapsine |
| Exact Mass | 430.356 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 430.356 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 430.7 |
| 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/C27H46N2O2/c1-15-13-27(30)24(29-14-15)16(2)23-22(31-27)12-21-19-6-5-17-11-18(28)7-9-25(17,3)20(19)8-10-26(21,23)4/h15-24,29-30H,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@]2([C@@H]([C@H]([C@H]3[C@H](O2)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)NC1)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 Americanum (Plant) Rel Props:Reference:https://doi.org/10.1002/minf.201000163 - 2. Outgoing r'ship
FOUND_INto/from Solanum Pseudocapsicum (Plant) Rel Props:Reference:ISBN:9788185042053