5-methoxy-2,2-dimethyl-6-[(1E)-3-methylbuta-1,3-dienyl]pyrano[2,3-h]chromen-8-one
PubChem CID: 5321265
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| Compound Synonyms | CHEMBL2334004, BDBM50428434 |
|---|---|
| Topological Polar Surface Area | 44.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 613.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P00918, Q8N1Q1, P00915, O43570, P43166, Q16790 |
| Iupac Name | 5-methoxy-2,2-dimethyl-6-[(1E)-3-methylbuta-1,3-dienyl]pyrano[2,3-h]chromen-8-one |
| Prediction Hob | 1.0 |
| Target Id | NPT3101, NPT947, NPT949, NPT955, NPT948 |
| Xlogp | 4.8 |
| Molecular Formula | C20H20O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AKGXRWOSGJLLNQ-VOTSOKGWSA-N |
| Fcsp3 | 0.25 |
| Logs | -5.053 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.159 |
| Compound Name | 5-methoxy-2,2-dimethyl-6-[(1E)-3-methylbuta-1,3-dienyl]pyrano[2,3-h]chromen-8-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 324.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 324.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 324.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.9522645333333335 |
| Inchi | InChI=1S/C20H20O4/c1-12(2)6-7-13-17(22-5)15-10-11-20(3,4)24-19(15)14-8-9-16(21)23-18(13)14/h6-11H,1H2,2-5H3/b7-6+ |
| Smiles | CC(=C)/C=C/C1=C(C2=C(C3=C1OC(=O)C=C3)OC(C=C2)(C)C)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zanthoxylum Avicennae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all