Borapetoside D
PubChem CID: 46886851
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | borapetoside D, 151200-48-5, methyl (1S,2R,7S,8S,9R)-8-[(2R)-2-(furan-3-yl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]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-[(6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]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-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)oxan-2-yl)oxyethyl)-2,8-dimethyl-10-oxo-11-oxatricyclo(7.2.1.02,7)dodec-3-ene-3-carboxylate, CHEMBL1097582, AKOS032961886, CS-0023582 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 244.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CC1C(CC(CC1CCCC(CCC3CCCCC3)C1)C1CCCC1)C1CCCCC21 |
| Deep Smiles | OC[C@H]O[C@@H]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)))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 49.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | OC1OC2CC1C(CC(OC1CCCC(COC3CCCCO3)O1)C1CCOC1)C1CCCCC21 |
| Classyfire Subclass | Fatty acyl glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| 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-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]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 | -0.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C33H46O16 |
| Scaffold Graph Node Bond Level | O=C1OC2CC1C(CC(OC1CCCC(COC3CCCCO3)O1)c1ccoc1)C1CCC=CC21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RDANOZJKKFLLEO-KBAPQYMASA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7575757575757576 |
| Logs | -3.093 |
| Rotatable Bond Count | 11.0 |
| Logd | -0.15 |
| Synonyms | borapetoside d |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C(=O)OC, CO, COC(C)=O, CO[C@@H](C)OC, coc |
| Compound Name | Borapetoside D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 698.279 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 698.279 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 698.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -2.9545432040816375 |
| Inchi | InChI=1S/C33H46O16/c1-32(16-9-21(49-29(16)42)33(2)15(28(41)43-3)5-4-6-20(32)33)10-17(14-7-8-44-12-14)46-31-27(40)25(38)23(36)19(48-31)13-45-30-26(39)24(37)22(35)18(11-34)47-30/h5,7-8,12,16-27,30-31,34-40H,4,6,9-11,13H2,1-3H3/t16-,17+,18+,19+,20-,21-,22+,23+,24-,25-,26+,27+,30+,31+,32+,33-/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[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O |
| Nring | 6.0 |
| 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