Glucostrebloside
PubChem CID: 199567
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Glucostrebloside, BRN 1676474, 4418-21-7, DTXSID00963181, 3-[(6-Deoxy-4-O-hexopyranosyl-2,3-di-O-methylhexopyranosyl)oxy]-5,14-dihydroxy-19-oxocard-20(22)-enolide |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 220.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCCCC6)CC5)CC4CCC23)C1 |
| Np Classifier Class | Cardenolides |
| Deep Smiles | COCCOCCCCCC6)O)CCCC6CCCC6O)CCC5C=CC=O)OC5)))))))))C)))))))))C=O)))))))OCCC6OC)))OCOCCO))CCC6O))O))O)))))))C |
| Heavy Atom Count | 52.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC23)CO1 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1380.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[3,4-dimethoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -1.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C37H56O15 |
| Scaffold Graph Node Bond Level | O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC23)CO1 |
| Inchi Key | JZEOYNBUBJAENE-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | glucostrebloside |
| Esol Class | Soluble |
| Functional Groups | CC1=CC(=O)OC1, CC=O, CO, COC, COC(C)OC |
| Compound Name | Glucostrebloside |
| Exact Mass | 740.362 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 740.362 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 740.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 18.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C37H56O15/c1-18-29(52-32-28(43)27(42)26(41)24(15-38)51-32)30(46-3)31(47-4)33(49-18)50-20-5-10-35(17-39)22-6-9-34(2)21(19-13-25(40)48-16-19)8-12-37(34,45)23(22)7-11-36(35,44)14-20/h13,17-18,20-24,26-33,38,41-45H,5-12,14-16H2,1-4H3 |
| Smiles | CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C=O)OC)OC)OC7C(C(C(C(O7)CO)O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Streblus Asper (Plant) Rel Props:Reference:ISBN:9788185042053