Borapetoside E
PubChem CID: 124578182
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Borapetoside E, 151200-49-6, methyl (1S,2R,7S,8S,9R)-8-[(2R)-2-(furan-3-yl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-2,8-dimethyl-10-oxo-11-oxatricyclo[7.2.1.02,7]dodec-3-ene-3-carboxylate, 1,4-Methano-2-benzoxepin-9-carboxylic acid, 5-[(2R)-2-(3-furanyl)-2-(beta-D-glucopyranosyloxy)ethyl]-1,3,4,5,5a,6,7,9a-octahydro-5,9a-dimethyl-3-oxo-, methyl ester, (1S,4R,5S,5aS,9aR)-, methyl (1S,2R,7S,8S,9R)-8-((2R)-2-(furan-3-yl)-2-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyethyl)-2,8-dimethyl-10-oxo-11-oxatricyclo(7.2.1.02,7)dodec-3-ene-3-carboxylate, CHEMBL4203329, AKOS032961871, FS-8759, DA-51346, methyl (1S,2R,7S,8S,9R)-8-[(2R)-2-(furan-3-yl)-2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl]-2,8-dimethyl-10-oxo-11-oxatricyclo[7.2.1.0(2),?]dodec-3-ene-3-carboxylate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 165.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CC1C(CC(CC1CCCCC1)C1CCCC1)C1CCCCC21 |
| Deep Smiles | OC[C@H]O[C@@H]O[C@@H]ccocc5)))))C[C@]C)[C@H]C[C@@H][C@@][C@H]6CCC=C6C=O)OC))))))))C))OC5=O))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | OC1OC2CC1C(CC(OC1CCCCO1)C1CCOC1)C1CCCCC21 |
| Classyfire Subclass | Fatty acyl glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 953.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | methyl (1S,2R,7S,8S,9R)-8-[(2R)-2-(furan-3-yl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-2,8-dimethyl-10-oxo-11-oxatricyclo[7.2.1.02,7]dodec-3-ene-3-carboxylate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H36O11 |
| Scaffold Graph Node Bond Level | O=C1OC2CC1C(CC(OC1CCCCO1)c1ccoc1)C1CCC=CC21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZXGKLWUOGQDOTD-IYIXDXQLSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7037037037037037 |
| Logs | -3.727 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.094 |
| Synonyms | borapetoside e |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C(=O)OC, CO, COC(C)=O, CO[C@@H](C)OC, coc |
| Compound Name | Borapetoside E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 536.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 536.226 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 536.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -3.5173272210526343 |
| Inchi | InChI=1S/C27H36O11/c1-26(15-9-19(38-24(15)33)27(2)14(23(32)34-3)5-4-6-18(26)27)10-16(13-7-8-35-12-13)36-25-22(31)21(30)20(29)17(11-28)37-25/h5,7-8,12,15-22,25,28-31H,4,6,9-11H2,1-3H3/t15-,16+,17+,18-,19-,20+,21-,22+,25+,26+,27-/m0/s1 |
| Smiles | C[C@@]1([C@@H]2CCC=C([C@@]2([C@@H]3C[C@H]1C(=O)O3)C)C(=O)OC)C[C@H](C4=COC=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Tinospora Crispa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all