Beesioside I
PubChem CID: 15908521
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| Compound Synonyms | Beesioside I, CHEMBL4550387, UZSZTNKGIQMEOL-QGODIXMOSA-, [(1S,2R,3R,4S,5S,6R,9R,11S,14R,16S,19S,22S)-4-Acetyloxy-22-(2-hydroxypropan-2-yl)-1,5,10,10-tetramethyl-11-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-21,25-dioxaheptacyclo[20.2.1.02,19.05,19.06,16.09,14.014,16]pentacosan-3-yl] acetate, InChI=1/C39H60O12/c1-20(40)48-28-29-34(7)13-16-39(51-34,33(5,6)45)47-19-38(29)15-14-37-18-36(37)12-11-25(50-31-27(44)26(43)22(42)17-46-31)32(3,4)23(36)9-10-24(37)35(38,8)30(28)49-21(2)41/h22-31,42-45H,9-19H2,1-8H3/t22-,23+,24+,25+,26+,27-,28-,29-,30-,31+, |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 170.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CCC34CC35CCC36CCC7CCC(C7)C3CCC6C5CCC4C2)CC1 |
| Np Classifier Class | Cycloartane triterpenoids |
| Deep Smiles | CC=O)O[C@@H][C@H]OC=O)C)))[C@H][C@@][C@]5C)[C@@H]CC[C@@H][C@@][C@@]6CC%10))C3))CC[C@@H]C6C)C))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))))))))))CO[C@@]O[C@@]7C)CC5))))CO)C)C |
| Heavy Atom Count | 51.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC(OC2CCC34CC35CCC36COC7CCC(O7)C3CCC6C5CCC4C2)OC1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1470.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | [(1S,2R,3R,4S,5S,6R,9R,11S,14R,16S,19S,22S)-4-acetyloxy-22-(2-hydroxypropan-2-yl)-1,5,10,10-tetramethyl-11-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-21,25-dioxaheptacyclo[20.2.1.02,19.05,19.06,16.09,14.014,16]pentacosan-3-yl] acetate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C39H60O12 |
| Scaffold Graph Node Bond Level | C1CCC(OC2CCC34CC35CCC36COC7CCC(O7)C3CCC6C5CCC4C2)OC1 |
| Inchi Key | UZSZTNKGIQMEOL-QGODIXMOSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | beesioside i |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, CO, CO[C@H](C)OC, CO[C@](C)(C)OC |
| Compound Name | Beesioside I |
| Exact Mass | 720.408 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 720.408 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 720.9 |
| 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 |
| Inchi | InChI=1S/C39H60O12/c1-20(40)48-28-29-34(7)13-16-39(51-34,33(5,6)45)47-19-38(29)15-14-37-18-36(37)12-11-25(50-31-27(44)26(43)22(42)17-46-31)32(3,4)23(36)9-10-24(37)35(38,8)30(28)49-21(2)41/h22-31,42-45H,9-19H2,1-8H3/t22-,23+,24+,25+,26+,27-,28-,29-,30-,31+,34+,35-,36-,37+,38+,39+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1[C@@H]2[C@@]3(CC[C@@](O3)(OC[C@@]24CC[C@@]56C[C@@]57CC[C@@H](C([C@@H]7CC[C@H]6[C@@]4([C@@H]1OC(=O)C)C)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)C(C)(C)O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Beesia Calthifolia (Plant) Rel Props:Reference:ISBN:9788185042145