Aristophyllide A
PubChem CID: 10840539
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| Compound Synonyms | Aristophyllide A, ((2S)-1-((5R,6R)-5-ethenyl-5-methyl-6-(3-oxoprop-1-en-2-yl)cyclohexen-1-yl)propan-2-yl) 8-methoxy-6-nitronaphtho(2,1-g)(1,3)benzodioxole-5-carboxylate, [(2S)-1-[(5R,6R)-5-ethenyl-5-methyl-6-(3-oxoprop-1-en-2-yl)cyclohexen-1-yl]propan-2-yl] 8-methoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylate, CHEMBL449419, 221148-60-3 |
|---|---|
| Topological Polar Surface Area | 117.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(2S)-1-[(5R,6R)-5-ethenyl-5-methyl-6-(3-oxoprop-1-en-2-yl)cyclohexen-1-yl]propan-2-yl] 8-methoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 7.1 |
| Molecular Formula | C32H31NO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XXQZGCCUBVSBKJ-ZUECTMELSA-N |
| Fcsp3 | 0.3125 |
| Logs | -8.013 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.113 |
| Compound Name | Aristophyllide A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 557.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 557.205 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 557.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.3816967268292695 |
| Inchi | InChI=1S/C32H31NO8/c1-6-32(4)12-8-9-20(29(32)18(2)16-34)13-19(3)41-31(35)23-15-26-30(40-17-39-26)28-21-10-7-11-25(38-5)22(21)14-24(27(23)28)33(36)37/h6-7,9-11,14-16,19,29H,1-2,8,12-13,17H2,3-5H3/t19-,29+,32-/m0/s1 |
| Smiles | C[C@@H](CC1=CCC[C@]([C@@H]1C(=C)C=O)(C)C=C)OC(=O)C2=CC3=C(C4=C5C=CC=C(C5=CC(=C24)[N+](=O)[O-])OC)OCO3 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aristolochia Heterophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aristolochia Mollissima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all