capsimine-3-O-beta-d-glucoside
PubChem CID: 44575895
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| Compound Synonyms | CHEMBL504696, capsimine-3-O-beta-d-glucoside |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 132.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCC3C(CCC4C5CCC(CC6CCCCC6)C5CCC34)C2)CC1 |
| Np Classifier Class | Steroidal alkaloids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H]C5C[C@H]CC[C@H]CN6))C)))))C)))O))))C))))))))C6))C))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 41.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC(CC2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC32)NC1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 977.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,13S,14S,16R)-16-hydroxy-10,13-dimethyl-17-[(1S)-1-[(2R,5R)-5-methylpiperidin-2-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C33H55NO7 |
| Scaffold Graph Node Bond Level | C1=C2CC(OC3CCCCO3)CCC2C2CCC3C(CC4CCCCN4)CCC3C2C1 |
| Inchi Key | LXITVHCOOLDNBB-JFAQUOEOSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | capsimine-3-o-beta-d-glucoside |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, CNC, CO, CO[C@@H](C)OC |
| Compound Name | capsimine-3-O-beta-d-glucoside |
| Exact Mass | 577.398 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 577.398 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 577.8 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C33H55NO7/c1-17-5-8-24(34-15-17)18(2)27-25(36)14-23-21-7-6-19-13-20(9-11-32(19,3)22(21)10-12-33(23,27)4)40-31-30(39)29(38)28(37)26(16-35)41-31/h6,17-18,20-31,34-39H,5,7-16H2,1-4H3/t17-,18-,20+,21-,22+,23+,24-,25-,26-,27?,28-,29+,30-,31-,32+,33+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@H](NC1)[C@@H](C)C2[C@@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)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 Anguivi (Plant) Rel Props:Reference:ISBN:9788171360536