Calythropsin
PubChem CID: 5353470
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| Compound Synonyms | Calythropsin, 152340-67-5, (E)-3-(3,4-dihydroxyphenyl)-1-(2-hydroxy-4-methoxyphenyl)prop-2-en-1-one, CHEMBL340244, 2-Propen-1-one, 3-(3,4-dihydroxyphenyl)-1-(2-hydroxy-4-methoxyphenyl)-, (E)-, MEGxp0_000779, SCHEMBL23849534, SCHEMBL25283010, CHEBI:178325, BDBM50042972, HY-N11766, LMPK12120115, NSC692204, NSC-692204, DA-62016, FS-10642, CS-0834509, 3-(3,4-Dihydroxy-phenyl)-1-(2-hydroxy-4-methoxy-phenyl)-propenone |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 381.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P12527, n.a. |
| Iupac Name | (E)-3-(3,4-dihydroxyphenyl)-1-(2-hydroxy-4-methoxyphenyl)prop-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C16H14O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IULVGTQOZKYHCS-QHHAFSJGSA-N |
| Fcsp3 | 0.0625 |
| Logs | -3.29 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.928 |
| Compound Name | Calythropsin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 286.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 286.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.758311742857142 |
| Inchi | InChI=1S/C16H14O5/c1-21-11-4-5-12(15(19)9-11)13(17)6-2-10-3-7-14(18)16(20)8-10/h2-9,18-20H,1H3/b6-2+ |
| Smiles | COC1=CC(=C(C=C1)C(=O)/C=C/C2=CC(=C(C=C2)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Camchaya Loloana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Chrysanthemum Uliginosum (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Conyza Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Dendrobium Candidum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Erysimum Siliculosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Euphrasia Stricta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Kaempferia Rotunda (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all