Dehydroaglaiastatin
PubChem CID: 5320808
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Dehydroaglaiastatin, 155595-93-0, (2S,10R,11R)-2-hydroxy-4,6-dimethoxy-10-(4-methoxyphenyl)-11-phenyl-9-oxa-14,19-diazapentacyclo[10.7.0.02,10.03,8.014,18]nonadeca-1(12),3(8),4,6,18-pentaen-13-one, C31H28N2O6, CHEMBL466993, SCHEMBL21899566, BDBM287781, BDBM287783, AKOS032962202, CCG-261940, US10085988, Compound (-)-aglaroxin C, CS-0149606, US10085988, Compound (+-) aglaroxin C (C10) |
|---|---|
| Topological Polar Surface Area | 89.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2S,10R,11R)-2-hydroxy-4,6-dimethoxy-10-(4-methoxyphenyl)-11-phenyl-9-oxa-14,19-diazapentacyclo[10.7.0.02,10.03,8.014,18]nonadeca-1(12),3(8),4,6,18-pentaen-13-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.7 |
| Molecular Formula | C31H28N2O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YCIPQJTZJGUXND-JZRGNDHQSA-N |
| Fcsp3 | 0.2903225806451613 |
| Logs | -4.762 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.579 |
| Compound Name | Dehydroaglaiastatin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 524.195 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 524.195 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 524.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.983437215384617 |
| Inchi | InChI=1S/C31H28N2O6/c1-36-20-13-11-19(12-14-20)31-26(18-8-5-4-6-9-18)25-28(32-24-10-7-15-33(24)29(25)34)30(31,35)27-22(38-3)16-21(37-2)17-23(27)39-31/h4-6,8-9,11-14,16-17,26,35H,7,10,15H2,1-3H3/t26-,30+,31+/m1/s1 |
| Smiles | COC1=CC=C(C=C1)[C@]23[C@@H](C4=C([C@]2(C5=C(O3)C=C(C=C5OC)OC)O)N=C6CCCN6C4=O)C7=CC=CC=C7 |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Odorata (Plant) Rel Props:Source_db:cmaup_ingredients