Alatanin 1
PubChem CID: 44256750
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| Compound Synonyms | Alatanin 1, LMPK12010145 |
|---|---|
| Topological Polar Surface Area | 305.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 58.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1330.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(3R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-4,5-dihydroxy-2-[[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] (Z)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Molecular Formula | C38H41O20+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | RAPZMNBUKQLWKN-UJZITQHTSA-O |
| Fcsp3 | 0.3684210526315789 |
| Logs | -0.944 |
| Rotatable Bond Count | 13.0 |
| Logd | 1.128 |
| Compound Name | Alatanin 1 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 817.219 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 817.219 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 817.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.535490855172416 |
| Inchi | InChI=1S/C38H40O20/c1-51-23-7-15(8-24(52-2)29(23)45)3-6-28(44)58-36-27(14-53-37-33(49)31(47)30(46)26(13-39)56-37)57-38(34(50)32(36)48)55-25-12-18-20(42)10-17(40)11-22(18)54-35(25)16-4-5-19(41)21(43)9-16/h3-12,26-27,30-34,36-39,46-50H,13-14H2,1-2H3,(H4-,40,41,42,43,44,45)/p+1/t26?,27?,30-,31?,32?,33?,34?,36+,37-,38-/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)/C=C\C(=O)O[C@H]2C(O[C@H](C(C2O)O)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)O)O)O)CO[C@H]6C(C([C@@H](C(O6)CO)O)O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dioscorea Alata (Plant) Rel Props:Source_db:cmaup_ingredients