(2R)-2-[3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-1,2-dihydronaphthalene-1-carbonyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid
PubChem CID: 76324956
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3113339, BDBM50446663 |
|---|---|
| Topological Polar Surface Area | 289.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P05412 |
| Iupac Name | (2R)-2-[3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-1,2-dihydronaphthalene-1-carbonyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid |
| Prediction Hob | 0.0 |
| Target Id | NPT74 |
| Xlogp | 3.9 |
| Molecular Formula | C36H30O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CLZDRNKNWXDFQT-UNTSIKIQSA-N |
| Fcsp3 | 0.1666666666666666 |
| Logs | -5.303 |
| Rotatable Bond Count | 13.0 |
| Logd | 1.586 |
| Compound Name | (2R)-2-[3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-1,2-dihydronaphthalene-1-carbonyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 718.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 718.153 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 718.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.248582461538464 |
| Inchi | InChI=1S/C36H30O16/c37-20-5-1-15(9-24(20)41)11-27(33(45)46)51-35(49)19-13-17-4-8-23(40)32(44)30(17)31(29(19)18-3-7-22(39)26(43)14-18)36(50)52-28(34(47)48)12-16-2-6-21(38)25(42)10-16/h1-10,13-14,27-29,31,37-44H,11-12H2,(H,45,46)(H,47,48)/t27-,28-,29?,31?/m1/s1 |
| Smiles | C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)C2C(C(=CC3=C2C(=C(C=C3)O)O)C(=O)O[C@H](CC4=CC(=C(C=C4)O)O)C(=O)O)C5=CC(=C(C=C5)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
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FOUND_INto/from Colaus Amboinicus (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Coleus Amboinicus (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Plectranthus Amboinicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Plectranthus Ambonicus (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Plectranthus Barbatus (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Plectranthus Caninus (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Plectranthus Ernstii (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Plectranthus Fruticosus (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Plectranthus Glabratus (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Plectranthus Glandulosus (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Plectranthus Hereroensis (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Plectranthus Lanuginosus (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Plectranthus Mollis (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Plectranthus Myrianthus (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Plectranthus Nummularius (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Plectranthus Purpuratus (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Plectranthus Rotundifolius (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Plectranthus Scutellarioides (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Plectranthus Sylvestris (Plant) Rel Props:Reference: - 20. Outgoing r'ship
FOUND_INto/from Plectranthus Vettiveroides (Plant) Rel Props:Reference: