methyl (4R,6S)-6-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-5-(2-oxoethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexene-1-carboxylate
PubChem CID: 100942528
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 189.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCCC1CCCCC1)CC1CCCC(CC2CCCCC2)C1 |
| Np Classifier Class | Secoiridoid monoterpenoids |
| Deep Smiles | O=CCC[C@@H]CC=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 | Fatty acyls |
| Scaffold Graph Node Level | OC(CC1CCCC(OC2CCCCO2)C1)OCCC1CCCCC1 |
| Classyfire Subclass | Fatty acyl glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 823.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | methyl (4R,6S)-6-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-5-(2-oxoethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexene-1-carboxylate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H34O12 |
| Scaffold Graph Node Bond Level | O=C(CC1C=CCC(OC2CCCCO2)C1)OCCc1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JNXGQXOXYBQOBB-AHCRIMDASA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5769230769230769 |
| Logs | -2.132 |
| Rotatable Bond Count | 13.0 |
| Logd | 0.245 |
| Synonyms | ligustaloside b |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C(=O)OC, CC=O, CO, COC(C)=O, CO[C@@H](C)OC, cO |
| Compound Name | methyl (4R,6S)-6-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-5-(2-oxoethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexene-1-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 538.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 538.205 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 538.5 |
| 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 | -2.2173273052631592 |
| Inchi | InChI=1S/C26H34O12/c1-35-25(34)17-6-7-19(37-26-24(33)23(32)22(31)20(13-28)38-26)16(8-10-27)18(17)12-21(30)36-11-9-14-2-4-15(29)5-3-14/h2-6,10,16,18-20,22-24,26,28-29,31-33H,7-9,11-13H2,1H3/t16?,18-,19+,20+,22+,23-,24+,26+/m0/s1 |
| Smiles | COC(=O)C1=CC[C@H](C([C@@H]1CC(=O)OCCC2=CC=C(C=C2)O)CC=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 | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Euodia Bodinieri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Euodia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Euodia Ruticarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Ligustrum Japonicum (Plant) Rel Props:Reference:ISBN:9788172362461 - 5. Outgoing r'ship
FOUND_INto/from Ligustrum Lucidum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/10376004 - 6. Outgoing r'ship
FOUND_INto/from Tetradium Ruticarpum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all