Angelicone
PubChem CID: 616303
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Angelicone, 37719-98-5, Glabralactone, MLS000574874, 5,7-dimethoxy-8-(3-methylbut-2-enoyl)chromen-2-one, CHEMBL1399436, JEDBBFHVVHKMKS-UHFFFAOYSA-N, HMS2197A08, HMS3357G04, HY-N10662, DA-50472, SMR000156205, CS-0633854, 5,7-Dimethoxy-8-(3-methyl-2-butenoyl)-2-oxo-2H-chromene, 5,7-Dimethoxy-8-(3-methyl-2-butenoyl)-2H-chromen-2-one # |
|---|---|
| Topological Polar Surface Area | 61.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 475.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P02545, B2RXH2, P00811, Q96QE3, O75496, Q99700, P43220, Q16236, Q9NUW8 |
| Iupac Name | 5,7-dimethoxy-8-(3-methylbut-2-enoyl)chromen-2-one |
| Prediction Hob | 1.0 |
| Target Id | NPT483, NPT48 |
| Xlogp | 3.0 |
| Molecular Formula | C16H16O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JEDBBFHVVHKMKS-UHFFFAOYSA-N |
| Fcsp3 | 0.25 |
| Logs | -4.402 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.309 |
| Compound Name | Angelicone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 288.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 288.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 288.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5285347523809523 |
| Inchi | InChI=1S/C16H16O5/c1-9(2)7-11(17)15-13(20-4)8-12(19-3)10-5-6-14(18)21-16(10)15/h5-8H,1-4H3 |
| Smiles | CC(=CC(=O)C1=C(C=C(C2=C1OC(=O)C=C2)OC)OC)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Angelica Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Angelica Ursina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all