Regaloside A
PubChem CID: 5459131
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Regaloside A, 114420-66-5, [(2S)-2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate, NSC626437, CHEMBL1991531, DTXSID80420045, MSK178386, NSC-626437, AC-31920, DA-57374, D85205 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCCCCC1CCCCC1)CCC1CCCCC1 |
| Np Classifier Class | Cinnamic acids and derivatives, Phenylethanoids |
| Deep Smiles | OCCOCOC[C@@H]COC=O)/C=C/cccccc6))O))))))))))O))))CCC6O))O))O |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Glycerolipids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OCCCOC1CCCCO1 |
| Classyfire Subclass | Glycosylglycerols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 505.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(2S)-2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -1.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H24O10 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OCCCOC1CCCCO1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PADHSFRQMFRWLS-MUWVXHEGSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Logs | -4.484 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.65 |
| Synonyms | regaloside a |
| Esol Class | Very soluble |
| Functional Groups | CO, COC(C)OC, c/C=C/C(=O)OC, cO |
| Compound Name | Regaloside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 400.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.137 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 400.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.2254274285714282 |
| Inchi | InChI=1S/C18H24O10/c19-7-13-15(23)16(24)17(25)18(28-13)27-9-12(21)8-26-14(22)6-3-10-1-4-11(20)5-2-10/h1-6,12-13,15-21,23-25H,7-9H2/b6-3+/t12-,13?,15?,16?,17?,18?/m1/s1 |
| Smiles | C1=CC(=CC=C1/C=C/C(=O)OC[C@H](COC2C(C(C(C(O2)CO)O)O)O)O)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phenylethanoids (C6-C2), Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Delphinium Brownii (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Eupatorium Lancifolium (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Lilium Brownii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Lilium Candidum (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Lilium Hansonii (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Lilium Lancifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Lilium Polyphyllum (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Lilium Pumilum (Plant) Rel Props:Source_db:npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Lilium Regale (Plant) Rel Props:Reference:ISBN:9788172362461 - 10. Outgoing r'ship
FOUND_INto/from Lilium Rubrum (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Lilium Umbellatum (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Lilium Wallichianum (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Nuphar Pumilum (Plant) Rel Props:Reference: