Sideroxylonal C
PubChem CID: 10413640
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| Compound Synonyms | sideroxylonal C, CHEMBL453538, (2R,3R,4R)-2-(3,5-diformyl-2,4,6-trihydroxyphenyl)-5,7-dihydroxy-4-(2-methylpropyl)-3-propan-2-yl-3,4-dihydro-2H-chromene-6,8-dicarbaldehyde, Sideroxylonal, BDBM50241601, 222411-74-7 |
|---|---|
| Topological Polar Surface Area | 179.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 780.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | P05121 |
| Iupac Name | (2R,3R,4R)-2-(3,5-diformyl-2,4,6-trihydroxyphenyl)-5,7-dihydroxy-4-(2-methylpropyl)-3-propan-2-yl-3,4-dihydro-2H-chromene-6,8-dicarbaldehyde |
| Prediction Hob | 0.0 |
| Target Id | NPT3953 |
| Xlogp | 5.0 |
| Molecular Formula | C26H28O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PHQDMQGEKNBIPF-RAFFTOIBSA-N |
| Fcsp3 | 0.3846153846153846 |
| Logs | -2.745 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.815 |
| Compound Name | Sideroxylonal C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 500.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 500.168 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 500.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.8054666666666686 |
| Inchi | InChI=1S/C26H28O10/c1-10(2)5-12-17(11(3)4)26(19-23(34)13(6-27)20(31)14(7-28)24(19)35)36-25-16(9-30)21(32)15(8-29)22(33)18(12)25/h6-12,17,26,31-35H,5H2,1-4H3/t12-,17-,26-/m1/s1 |
| Smiles | CC(C)C[C@@H]1[C@H]([C@@H](OC2=C(C(=C(C(=C12)O)C=O)O)C=O)C3=C(C(=C(C(=C3O)C=O)O)C=O)O)C(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eucalyptus Albens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all