Desmanthin 1
PubChem CID: 44259450
Connections displayed (default: 10).
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| Compound Synonyms | Desmanthin 1, LMPK12112445 |
|---|---|
| Topological Polar Surface Area | 273.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(2S,3S,5R)-2-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.7 |
| Molecular Formula | C28H24O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IXDHJNNHLVGCLC-PEBDGCJOSA-N |
| Fcsp3 | 0.2142857142857142 |
| Logs | -4.918 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.734 |
| Compound Name | Desmanthin 1 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 616.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 616.106 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 616.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.322900800000003 |
| Inchi | InChI=1S/C28H24O16/c1-8-19(35)23(39)26(43-27(40)10-4-15(33)21(37)16(34)5-10)28(41-8)44-25-22(38)18-12(30)6-11(29)7-17(18)42-24(25)9-2-13(31)20(36)14(32)3-9/h2-8,19,23,26,28-37,39H,1H3/t8?,19-,23?,26-,28-/m0/s1 |
| Smiles | CC1[C@@H](C([C@@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Polygonum Aviculare (Plant) Rel Props:Source_db:cmaup_ingredients