noidesol A
PubChem CID: 46210739
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| Compound Synonyms | Noidesol A, CHEMBL1097934 |
|---|---|
| Topological Polar Surface Area | 207.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 722.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2R,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -0.7 |
| Is Pains | True |
| Molecular Formula | C22H24O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IPDDGEBOKRDKCT-ZXJKWVGLSA-N |
| Fcsp3 | 0.4090909090909091 |
| Rotatable Bond Count | 4.0 |
| Compound Name | noidesol A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 480.127 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 480.127 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 480.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4062928705882363 |
| Inchi | InChI=1S/C22H24O12/c1-32-11-5-10(26)13-16(28)18(30)20(7-2-3-8(24)9(25)4-7)34-21(13)14(11)22-19(31)17(29)15(27)12(6-23)33-22/h2-5,12,15,17-20,22-27,29-31H,6H2,1H3/t12-,15-,17+,18+,19-,20-,22+/m1/s1 |
| Smiles | COC1=C(C2=C(C(=C1)O)C(=O)[C@@H]([C@H](O2)C3=CC(=C(C=C3)O)O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gnetum Gnemonoides (Plant) Rel Props:Source_db:cmaup_ingredients