Morusyunnansins D
PubChem CID: 57333038
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Morusyunnansins D, 4-(1-(2,4-dihydroxyphenyl)-3-(2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl)propyl)-6-((2S)-7-methoxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-2-yl)benzene-1,3-diol, 4-[1-(2,4-dihydroxyphenyl)-3-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]propyl]-6-[(2S)-7-methoxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-2-yl]benzene-1,3-diol, CHEMBL1951299 |
|---|---|
| Topological Polar Surface Area | 129.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | O42713 |
| Iupac Name | 4-[1-(2,4-dihydroxyphenyl)-3-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]propyl]-6-[(2S)-7-methoxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-2-yl]benzene-1,3-diol |
| Prediction Hob | 0.0 |
| Xlogp | 10.0 |
| Molecular Formula | C42H48O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DWQWYHOKGGVRQE-HMEHGHDBSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -2.426 |
| Rotatable Bond Count | 12.0 |
| Logd | 4.53 |
| Compound Name | Morusyunnansins D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 680.335 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 680.335 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 680.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.9495956 |
| Inchi | InChI=1S/C42H48O8/c1-24(2)7-14-31-38(48-5)18-10-26(41(31)47)9-16-29(30-17-13-28(43)21-35(30)44)33-22-34(37(46)23-36(33)45)40-20-12-27-11-19-39(49-6)32(42(27)50-40)15-8-25(3)4/h7-8,10-11,13,17-19,21-23,29,40,43-47H,9,12,14-16,20H2,1-6H3/t29?,40-/m0/s1 |
| Smiles | CC(=CCC1=C(C=CC(=C1O)CCC(C2=C(C=C(C=C2)O)O)C3=C(C=C(C(=C3)[C@@H]4CCC5=C(O4)C(=C(C=C5)OC)CC=C(C)C)O)O)OC)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Morus Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all