Avicennol
PubChem CID: 15118768
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | avicennol, Trans-Avicennol, 6-[(E)-3-hydroxy-3-methyl-but-1-enyl]-5-methoxy-2,2-dimethyl-pyrano[2,3-h]chromen-8-one, CHEMBL258230, BDBM50379307, 6-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-methoxy-2,2-dimethylpyrano[2,3-h]chromen-8-one |
|---|---|
| Topological Polar Surface Area | 65.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 616.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a., P14902, P00918, Q8N1Q1, P43166, P00915, Q16790, O43570 |
| Iupac Name | 6-[(E)-3-hydroxy-3-methylbut-1-enyl]-5-methoxy-2,2-dimethylpyrano[2,3-h]chromen-8-one |
| Prediction Hob | 1.0 |
| Target Id | NPT1078, NPT3101, NPT955, NPT947, NPT948, NPT949 |
| Xlogp | 3.2 |
| Molecular Formula | C20H22O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AXYRILDCSATJFU-CSKARUKUSA-N |
| Fcsp3 | 0.35 |
| Logs | -3.563 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.381 |
| Compound Name | Avicennol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 342.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 342.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.9806242000000003 |
| Inchi | InChI=1S/C20H22O5/c1-19(2,22)10-8-13-16(23-5)14-9-11-20(3,4)25-18(14)12-6-7-15(21)24-17(12)13/h6-11,22H,1-5H3/b10-8+ |
| Smiles | CC1(C=CC2=C(O1)C3=C(C(=C2OC)/C=C/C(C)(C)O)OC(=O)C=C3)C |
| 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 - 2. Outgoing r'ship
FOUND_INto/from Zanthoxylum Chiloperone (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all