methyl (2S,3R,4S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-ethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
PubChem CID: 101093178
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| 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)C1 |
| Np Classifier Class | Secoiridoid monoterpenoids |
| Deep Smiles | CC[C@H][C@@H]OC=C[C@H]6CC=O)OCCcccccc6)O))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 | OC(CC1CCOC(OC2CCCCO2)C1)OCCC1CCCCC1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 819.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | methyl (2S,3R,4S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-ethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H34O13 |
| Scaffold Graph Node Bond Level | O=C(CC1C=COC(OC2CCCCO2)C1)OCCc1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MPELAWXSOZTBPF-ASNPJKIBSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6 |
| Logs | -3.986 |
| Rotatable Bond Count | 12.0 |
| Logd | 3.73 |
| Synonyms | lucidumoside b |
| Esol Class | Soluble |
| Functional Groups | CO, COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1, COC(C)=O, cO |
| Compound Name | methyl (2S,3R,4S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-ethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 542.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 542.2 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 542.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -2.698652905263159 |
| Inchi | InChI=1S/C25H34O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h4-5,8,11,13-14,18,20-22,24-28,30-32H,3,6-7,9-10H2,1-2H3/t13-,14+,18-,20-,21+,22-,24+,25+/m1/s1 |
| Smiles | CC[C@@H]1[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC(=C(C=C3)O)O |
| Nring | 4.0 |
| 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 Ligustrum Lucidum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all