Ourateaproanthocyanidin A
PubChem CID: 9808627
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| Compound Synonyms | ourateaproanthocyanidin A, 18206-61-6, Proanthocyanidin A, CHEMBL503797, (2R,2'R,3R,3'R,4R)-2'-(3,5-Dihydroxy-4-methoxyphenyl)-2-(4-hydroxyphenyl)-[4,8'-bichroman]-3,3',5,5',7,7'-hexaol, [4,8'-Bi-2H-1-benzopyran]-3,3',5,5',7,7'-hexol, 2'-(3,5-dihydroxy-4-methoxyphenyl)-3,3',4,4'-tetrahydro-2-(4-hydroxyphenyl)-, (2R,2'R,3R,3'R,4R)-, (2R,3R)-2-(3,5-dihydroxy-4-methoxyphenyl)-8-((2R,3R,4R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl)-3,4-dihydro-2H-chromene-3,5,7-triol, (2R,3R)-2-(3,5-dihydroxy-4-methoxyphenyl)-8-[(2R,3R,4R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol, ouratea-proanthocyanidin A, DTXSID10274250, (2R,3R,4R)-4-[(2R,3R)-2-(3,5-dihydroxy-4-methoxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol, BDBM50260060 |
|---|---|
| Topological Polar Surface Area | 210.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 920.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | P23219, P35354 |
| Iupac Name | (2R,3R)-2-(3,5-dihydroxy-4-methoxyphenyl)-8-[(2R,3R,4R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol |
| Prediction Hob | 0.0 |
| Target Id | NPT30 |
| Xlogp | 2.7 |
| Molecular Formula | C31H28O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JPFCOVZKLAXXOE-NFJBMHMQSA-N |
| Fcsp3 | 0.2258064516129032 |
| Logs | -4.641 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.925 |
| Compound Name | Ourateaproanthocyanidin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 592.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 592.158 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 592.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.357551855813956 |
| Inchi | InChI=1S/C31H28O12/c1-41-31-20(37)6-13(7-21(31)38)28-22(39)10-16-17(34)11-19(36)25(30(16)43-28)26-24-18(35)8-15(33)9-23(24)42-29(27(26)40)12-2-4-14(32)5-3-12/h2-9,11,22,26-29,32-40H,10H2,1H3/t22-,26-,27-,28-,29-/m1/s1 |
| Smiles | COC1=C(C=C(C=C1O)[C@@H]2[C@@H](CC3=C(O2)C(=C(C=C3O)O)[C@@H]4[C@H]([C@H](OC5=CC(=CC(=C45)O)O)C6=CC=C(C=C6)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
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FOUND_INto/from Ehretia Laevis (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Lycianthes Laevis (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Maytenus Apurimacensis (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Maytenus Aquifolium (Plant) Rel Props:Reference: - 5. Outgoing r'ship
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FOUND_INto/from Maytenus Canariensis (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Maytenus Chiapensis (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Maytenus Chuchuhuasca (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Maytenus Chuchuhuasha (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Maytenus Cuzcoina (Plant) Rel Props:Reference: - 12. Outgoing r'ship
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FOUND_INto/from Maytenus Guianensis (Plant) Rel Props:Reference: - 14. Outgoing r'ship
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FOUND_INto/from Maytenus Ilicifolia (Plant) Rel Props:Reference: - 18. Outgoing r'ship
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FOUND_INto/from Maytenus Krukovii (Plant) Rel Props:Reference: - 20. Outgoing r'ship
FOUND_INto/from Maytenus Laevis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Maytenus Loeseneri (Plant) Rel Props:Reference: - 22. Outgoing r'ship
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