Eucalmaidin B
PubChem CID: 44482055
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| Compound Synonyms | Eucalmaidin B, CHEMBL1078643 |
|---|---|
| Topological Polar Surface Area | 203.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 785.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(4R)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carbonyl]oxymethyl]oxan-2-yl]oxybenzoic acid |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 0.0 |
| Is Pains | False |
| Molecular Formula | C23H30O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PEERGVFNQUXNQA-BWGOLPTESA-N |
| Fcsp3 | 0.5652173913043478 |
| Rotatable Bond Count | 8.0 |
| Compound Name | Eucalmaidin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 498.174 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 498.174 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 498.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.516839342857144 |
| Inchi | InChI=1S/C23H30O12/c1-23(2,32)12-5-3-10(4-6-12)21(31)33-9-15-16(26)17(27)18(28)22(34-15)35-19-13(24)7-11(20(29)30)8-14(19)25/h3,7-8,12,15-18,22,24-28,32H,4-6,9H2,1-2H3,(H,29,30)/t12-,15+,16+,17-,18+,22-/m0/s1 |
| Smiles | CC(C)([C@@H]1CCC(=CC1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C=C(C=C3O)C(=O)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eucalyptus Maideni (Plant) Rel Props:Source_db:cmaup_ingredients