Eucommin A
PubChem CID: 442836
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| Compound Synonyms | Eucommin A, 99633-12-2, (+)-eucommin A, CHEBI:4914, CHEMBL1076999, C10560, (2S,3R,4S,5S,6R)-2-[4-[(3S,3aR,6S,6aR)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol, beta-D-Glucopyranoside, 2,6-dimethoxy-4-[(1S,3aR,4S,6aR)-tetrahydro-4-(4-hydroxy-3-methoxyphenyl)-1H,3H-furo[3,4-c]furan-1-yl]phenyl, AC1L9DHH, SureCN4743649, SCHEMBL4743649, DTXSID00331967, Medioresinol 4'-O-beta-D-glucopyranoside, Q27106540, (2S,3R,4S,5S,6R)-2-[4-[(3S,3aR,6S,6aR)-3-(4-hydroxy-3-methoxy-phenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxy-phenoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol |
|---|---|
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 774.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[4-[(3S,3aR,6S,6aR)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.4 |
| Molecular Formula | C27H34O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GLGVEKKQPFRBAS-UOVCOODASA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -4.002 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.415 |
| Compound Name | Eucommin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 550.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 550.205 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 550.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.23664570769231 |
| Inchi | InChI=1S/C27H34O12/c1-33-17-6-12(4-5-16(17)29)24-14-10-37-25(15(14)11-36-24)13-7-18(34-2)26(19(8-13)35-3)39-27-23(32)22(31)21(30)20(9-28)38-27/h4-8,14-15,20-25,27-32H,9-11H2,1-3H3/t14-,15-,20+,21+,22-,23+,24+,25+,27-/m0/s1 |
| Smiles | COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)[C@@H]3[C@H]4CO[C@@H]([C@H]4CO3)C5=CC(=C(C=C5)O)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Capparis Angulata (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Capparis Aphylla (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Capparis Cartilaginea (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Capparis Corundas (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Capparis Decidua (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Capparis Deciduas (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Capparis Divaricata (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Capparis Flavicans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Capparis Grandis (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Capparis Masaikai (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Capparis Moonii (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Capparis Olacifolia (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Capparis Rheedii (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Capparis Rotundifolia (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Capparis Roxburghii (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Capparis Sepiaria (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Capparis Spinosa (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Capparis Zeylanica (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Eucommia Ulmoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all