Rhinacanthin E
PubChem CID: 10366055
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Rhinacanthin E, dimethyl (2E)-2-(1,3-benzodioxol-5-ylmethylidene)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]butanedioate, 1,4-Dimethyl (2Z,3S)-2-((2H-1,3-benzodioxol-5-yl)methylidene)-3-((7-methoxy-2H-1,3-benzodioxol-5-yl)methyl)butanedioic acid, 1,4-Dimethyl (2Z,3S)-2-[(2H-1,3-benzodioxol-5-yl)methylidene]-3-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]butanedioic acid, dimethyl (2E)-2-(1,3-benzodioxol-5-ylmethylidene)-3-((7-methoxy-1,3-benzodioxol-5-yl)methyl)butanedioate, CHEMBL463086, 190850-41-0 |
|---|---|
| Topological Polar Surface Area | 98.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 708.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | dimethyl (2E)-2-(1,3-benzodioxol-5-ylmethylidene)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]butanedioate |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C23H22O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QOUBFZQTKRLGGJ-GIDUJCDVSA-N |
| Fcsp3 | 0.3043478260869565 |
| Logs | -5.192 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.756 |
| Compound Name | Rhinacanthin E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 442.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.126 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 442.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.5282040000000015 |
| Inchi | InChI=1S/C23H22O9/c1-26-19-9-14(10-20-21(19)32-12-31-20)7-16(23(25)28-3)15(22(24)27-2)6-13-4-5-17-18(8-13)30-11-29-17/h4-6,8-10,16H,7,11-12H2,1-3H3/b15-6+ |
| Smiles | COC1=CC(=CC2=C1OCO2)CC(/C(=C\C3=CC4=C(C=C3)OCO4)/C(=O)OC)C(=O)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rhinacanthus Nasutus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all