Eucalmaidin C
PubChem CID: 44482056
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| Compound Synonyms | Eucalmaidin C, CHEMBL1077863 |
|---|---|
| Topological Polar Surface Area | 181.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 814.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 3,5-dimethoxy-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 | 0.6 |
| Is Pains | False |
| Molecular Formula | C25H34O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LVNALXGIGSGQFA-TWASCSGLSA-N |
| Fcsp3 | 0.6 |
| Rotatable Bond Count | 10.0 |
| Compound Name | Eucalmaidin C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 526.205 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 526.205 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 526.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9677170000000017 |
| Inchi | InChI=1S/C25H34O12/c1-25(2,32)14-7-5-12(6-8-14)23(31)35-11-17-18(26)19(27)20(28)24(36-17)37-21-15(33-3)9-13(22(29)30)10-16(21)34-4/h5,9-10,14,17-20,24,26-28,32H,6-8,11H2,1-4H3,(H,29,30)/t14-,17+,18+,19-,20+,24-/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=C3OC)C(=O)O)OC)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