Solasurine
PubChem CID: 182630
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| Compound Synonyms | Solasurine, 27028-76-8, (2R,3R,4S,5S,6R)-6-[[(2S,3S,4R,5R,6R)-3,5-dihydroxy-2-methyl-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxyoxan-4-yl]oxymethyl]oxane-2,3,4,5-tetrol, HY-N2355, (3beta,22alpha,25R)-Spirosol-5-en-3-yl 6-deoxy-O-beta-D-glucopyranosyl-alpha-L-mannopyranoside, DA-67685, CS-0022537 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 180.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC2CCCC(CC3CCC4C(CCC5C4CCC4C6CC7(CCCCC7)CC6CC45)C3)C2)CC1 |
| Np Classifier Class | Steroidal alkaloids |
| Deep Smiles | C[C@@H]CC[C@@]NC6))O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC=C[C@][C@H]6CC%10)))C)CC[C@@H]C6)O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))OC[C@H]O[C@@H]O)[C@@H][C@H][C@@H]6O))O))O))))))))O)))))))))))))))C |
| Heavy Atom Count | 51.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC2(CC3C(CC4C3CCC3C5CCC(OC6CC(OCC7CCCCO7)CCO6)CC5CCC34)O2)NC1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 21.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-6-[[(2S,3S,4R,5R,6R)-3,5-dihydroxy-2-methyl-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxyoxan-4-yl]oxymethyl]oxane-2,3,4,5-tetrol |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C39H63NO11 |
| Scaffold Graph Node Bond Level | C1=C2CC(OC3CC(OCC4CCCCO4)CCO3)CCC2C2CCC3C4CC5(CCCCN5)OC4CC3C2C1 |
| Inchi Key | SGEKLQMLYWFVFY-VAVRQHLYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | solasodino-l-rhamnosyl-β-d-glucoside (solasurine), solasurine |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, CN[C@@](C)(C)OC, CO, COC, CO[C@@H](C)OC, CO[C@H](C)O |
| Compound Name | Solasurine |
| Exact Mass | 721.44 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 721.44 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 721.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 21.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C39H63NO11/c1-18-8-13-39(40-16-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)49-36-33(45)34(29(41)20(3)48-36)47-17-27-30(42)31(43)32(44)35(46)50-27/h6,18-20,22-36,40-46H,7-17H2,1-5H3/t18-,19+,20+,22+,23-,24+,25+,26+,27-,28+,29+,30-,31+,32-,33-,34-,35-,36+,37+,38+,39-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)OC[C@@H]8[C@H]([C@@H]([C@H]([C@@H](O8)O)O)O)O)O)C)C)C)NC1 |
| 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 Elaeagnifolium (Plant) Rel Props:Reference:ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Solanum Surattense (Plant) Rel Props:Reference:ISBN:9788172361150 - 3. Outgoing r'ship
FOUND_INto/from Solanum Viarum (Plant) Rel Props:Reference:ISBN:9788185042084 - 4. Outgoing r'ship
FOUND_INto/from Solanum Virginianum (Plant) Rel Props:Reference:ISBN:9788171360536