Perviridisin A
PubChem CID: 71664735
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| Compound Synonyms | Perviridisin A, Perviridisin B, CHEMBL2331814 |
|---|---|
| Topological Polar Surface Area | 156.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,9S,10S,11R)-1,12-dihydroxy-N-[4-[[(E)-4-hydroxy-2-methylbut-2-enoyl]amino]butyl]-3,5-dimethoxy-9-(4-methoxyphenyl)-11-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-10-carboxamide |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Molecular Formula | C36H42N2O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZPZIOXSKRNWLQT-YFLBEWKFSA-N |
| Fcsp3 | 0.3888888888888889 |
| Logs | -4.274 |
| Rotatable Bond Count | 13.0 |
| Logd | 2.82 |
| Compound Name | Perviridisin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 646.289 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 646.289 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 646.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.44727365531915 |
| Inchi | InChI=1S/C36H42N2O9/c1-22(16-19-39)32(40)37-17-8-9-18-38-33(41)31-29(23-10-6-5-7-11-23)35(43)30-27(46-4)20-26(45-3)21-28(30)47-36(31,34(35)42)24-12-14-25(44-2)15-13-24/h5-7,10-16,20-21,29,31,34,39,42-43H,8-9,17-19H2,1-4H3,(H,37,40)(H,38,41)/b22-16+/t29-,31+,34?,35-,36+/m0/s1 |
| Smiles | C/C(=C\CO)/C(=O)NCCCCNC(=O)[C@H]1[C@@H]([C@]2(C([C@@]1(OC3=C2C(=CC(=C3)OC)OC)C4=CC=C(C=C4)OC)O)O)C5=CC=CC=C5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Perviridis (Plant) Rel Props:Source_db:cmaup_ingredients