(3S,4S)-4,5-dihydroxy-3-methoxy-4-(4-methoxyphenyl)-6-(3-methylbut-2-enyl)-1,3-dihydroquinolin-2-one
PubChem CID: 133556262
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| Topological Polar Surface Area | 88.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 581.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3S,4S)-4,5-dihydroxy-3-methoxy-4-(4-methoxyphenyl)-6-(3-methylbut-2-enyl)-1,3-dihydroquinolin-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C22H25NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZRZQXSGEIJXJEO-IRLDBZIGSA-N |
| Fcsp3 | 0.3181818181818182 |
| Logs | -4.333 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.978 |
| Compound Name | (3S,4S)-4,5-dihydroxy-3-methoxy-4-(4-methoxyphenyl)-6-(3-methylbut-2-enyl)-1,3-dihydroquinolin-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 383.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 383.173 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 383.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.277195657142857 |
| Inchi | InChI=1S/C22H25NO5/c1-13(2)5-6-14-7-12-17-18(19(14)24)22(26,20(28-4)21(25)23-17)15-8-10-16(27-3)11-9-15/h5,7-12,20,24,26H,6H2,1-4H3,(H,23,25)/t20-,22+/m1/s1 |
| Smiles | CC(=CCC1=C(C2=C(C=C1)NC(=O)[C@H]([C@@]2(C3=CC=C(C=C3)OC)O)OC)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sophora Pachycarpa (Plant) Rel Props:Source_db:cmaup_ingredients