Kenposide B
PubChem CID: 192589
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| Compound Synonyms | Kenposide B, 152468-89-8, (2S,3S,4S,5S,6R)-2-(5-methyl-2-prop-1-en-2-ylhex-4-enoxy)-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol, beta-D-Glucopyranoside, (2S)-5-methyl-2-(1-methylethenyl)-4-hexenyl 6-O-alpha-L-arabinopyranosyl-, Lavandulyl 1-O-arabinopyranosyl-1-6-glucopyranoside, beta-D-Glucopyranoside, 5-methyl-2-(1-methylethenyl)-4-hexenyl 6-O-alpha-L-arabinopyranosyl-, (S)-, (2S,3S,4S,5S,6R)-2-(5-methyl-2-prop-1-en-2-ylhex-4-enoxy)-6-(((2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl)oxymethyl)oxane-3,4,5-triol, DTXSID90934507, CHEBI:191628, 5-Methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl 6-O-pentopyranosylhexopyranoside |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 158.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC2CCCCC2)CC1 |
| Np Classifier Class | Acyclic monoterpenoids |
| Deep Smiles | CC=CCCC=C)C))CO[C@H]O[C@H]CO[C@@H]OC[C@@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@@H]6O))O))O))))))))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(COC2CCCCO2)OC1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 607.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2S,3S,4S,5S,6R)-2-(5-methyl-2-prop-1-en-2-ylhex-4-enoxy)-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H36O10 |
| Scaffold Graph Node Bond Level | C1CCC(COC2CCCCO2)OC1 |
| Inchi Key | XOSSHORSTHFGFX-OMHAHRJWSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | kenposide b |
| Esol Class | Very soluble |
| Functional Groups | C=C(C)C, CC=C(C)C, CO, CO[C@@H](C)OC, CO[C@H](C)OC |
| Compound Name | Kenposide B |
| Exact Mass | 448.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.231 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 448.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H36O10/c1-10(2)5-6-12(11(3)4)7-28-21-19(27)17(25)16(24)14(31-21)9-30-20-18(26)15(23)13(22)8-29-20/h5,12-27H,3,6-9H2,1-2,4H3/t12?,13-,14+,15-,16+,17-,18+,19-,20-,21-/m0/s1 |
| Smiles | CC(=CCC(CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@H](CO2)O)O)O)O)O)O)C(=C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Hovenia Dulcis (Plant) Rel Props:Reference:ISBN:9788172362300