Mollupentin
PubChem CID: 44257653
Connections displayed (default: 10).
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| Compound Synonyms | Mollupentin, Apigenin-8-C-alpha-L-arabinopyranoside, LMPK12110197 |
|---|---|
| Topological Polar Surface Area | 157.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 644.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.3 |
| Molecular Formula | C20H18O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YCCJEBDPVUMZGE-UDHZNOBRSA-N |
| Fcsp3 | 0.25 |
| Logs | -4.013 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.115 |
| Compound Name | Mollupentin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 402.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 402.095 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 402.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2832768620689654 |
| Inchi | InChI=1S/C20H18O9/c21-9-3-1-8(2-4-9)14-6-12(24)15-10(22)5-11(23)16(19(15)29-14)20-18(27)17(26)13(25)7-28-20/h1-6,13,17-18,20-23,25-27H,7H2/t13-,17-,18?,20-/m0/s1 |
| Smiles | C1[C@@H]([C@@H](C([C@@H](O1)C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=C(C=C4)O)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mollugo Pentaphylla (Plant) Rel Props:Source_db:cmaup_ingredients