10-Hydroxyligstroside
PubChem CID: 14756316
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| Compound Synonyms | 10-Hydroxyligstroside, 35897-94-0, AKOS040762759, CS-0203918, NS00097610, Methyl (2S,4S,E)-3-(2-hydroxyethylidene)-4-(2-(4-hydroxyphenethoxy)-2-oxoethyl)-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-3,4-dihydro-2H-pyran-5-carboxylate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 202.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCCC1CCCCC1)CC1CCCC(CC2CCCCC2)C1C |
| Np Classifier Class | Secoiridoid monoterpenoids |
| Deep Smiles | OC/C=C/[C@@H]OC=C[C@H]/6CC=O)OCCcccccc6))O)))))))))))C=O)OC))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(CC(O)OCCC2CCCCC2)CCOC1OC1CCCCO1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 850.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | methyl (4S,5E,6S)-5-(2-hydroxyethylidene)-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -1.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H32O13 |
| Scaffold Graph Node Bond Level | C=C1C(CC(=O)OCCc2ccccc2)C=COC1OC1CCCCO1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AHTRGGWSBFOEEG-HFLHEASMSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.52 |
| Logs | -1.556 |
| Rotatable Bond Count | 12.0 |
| Logd | 0.002 |
| Synonyms | 10-hydroxy-ligustroside, 10-hydroxyligustroside |
| Esol Class | Very soluble |
| Functional Groups | C/C=C1CC(C(=O)OC)=CO[C@H]1O[C@@H](C)OC, CO, COC(C)=O, cO |
| Compound Name | 10-Hydroxyligstroside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 540.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 540.184 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 540.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Esol | -1.6718537052631592 |
| Inchi | InChI=1S/C25H32O13/c1-34-23(33)17-12-36-24(38-25-22(32)21(31)20(30)18(11-27)37-25)15(6-8-26)16(17)10-19(29)35-9-7-13-2-4-14(28)5-3-13/h2-6,12,16,18,20-22,24-28,30-32H,7-11H2,1H3/b15-6+/t16-,18+,20+,21-,22+,24-,25-/m0/s1 |
| Smiles | COC(=O)C1=CO[C@H](/C(=C/CO)/[C@@H]1CC(=O)OCCC2=CC=C(C=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Jasminum Multiflorum (Plant) Rel Props:Reference:ISBN:9788172361150 - 2. Outgoing r'ship
FOUND_INto/from Ligustrum Japonicum (Plant) Rel Props:Reference:ISBN:9788172362461 - 3. Outgoing r'ship
FOUND_INto/from Ligustrum Lucidum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all