Oregonin
PubChem CID: 14707658
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| Compound Synonyms | Oregonin, 55303-93-0, (5S)-1,7-bis(3,4-dihydroxyphenyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-3-one, (5S)-1,7-bis-(3,4-dihydroxyphenyl)-heptane-3-one-5-O-beta-D-xylopyranoside, (5S)-1,7-bis(3,4-dihydroxyphenyl)-5-((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxyheptan-3-one, CHEMBL464570, MEGxp0_001484, ACon1_001992, CHEBI:167768, DTXSID601318733, BDBM50478444, NSC799312, AKOS040762873, Oregonin, >=95% (LC/MS-ELSD), NSC-799312, NCGC00179935-01, NS00097647, BRD-K30047190-001-01-8, ((5s)-1,7-bis(3,4-dihydroxyphenyl)-5-(beta-d-xylopyranosyloxy)-heptan-3-one), (S)-1,7-Bis(3,4-dihydroxyphenyl)-5-(((2S,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)heptan-3-one |
|---|---|
| Topological Polar Surface Area | 177.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 633.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | P17252, n.a. |
| Iupac Name | (5S)-1,7-bis(3,4-dihydroxyphenyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.5 |
| Molecular Formula | C24H30O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AQRNEKDRSXYJIN-IRFILORWSA-N |
| Fcsp3 | 0.4583333333333333 |
| Logs | -2.109 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.133 |
| Compound Name | Oregonin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 478.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 478.184 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 478.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7354392705882367 |
| Inchi | InChI=1S/C24H30O10/c25-15(5-1-13-3-7-17(26)19(28)9-13)11-16(6-2-14-4-8-18(27)20(29)10-14)34-24-23(32)22(31)21(30)12-33-24/h3-4,7-10,16,21-24,26-32H,1-2,5-6,11-12H2/t16-,21+,22-,23+,24-/m0/s1 |
| Smiles | C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H](CCC2=CC(=C(C=C2)O)O)CC(=O)CCC3=CC(=C(C=C3)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alnus Firma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Alnus Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Pinus Flexilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all