Glycocitrine-Iv
PubChem CID: 9998312
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| Compound Synonyms | Glycocitrine-Iv, CHEMBL463652, DTXSID801344354, BDBM50336478, 262359-05-7, 1,3,5-trihydroxy-4-methoxy-2-(3-methylbut-2-enyl)-10-methyl-9-acridone, 1,3,5-Trihydroxy-4-methoxy-10-methyl-2-(3-methyl-2-buten-1-yl)-9(10H)-acridinone |
|---|---|
| Topological Polar Surface Area | 90.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 560.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O60911 |
| Iupac Name | 1,3,5-trihydroxy-4-methoxy-10-methyl-2-(3-methylbut-2-enyl)acridin-9-one |
| Prediction Hob | 1.0 |
| Target Id | NPT601 |
| Xlogp | 4.5 |
| Molecular Formula | C20H21NO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GKBPFZFFEMNSRA-UHFFFAOYSA-N |
| Fcsp3 | 0.25 |
| Logs | -3.538 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.277 |
| Compound Name | Glycocitrine-Iv |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 355.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 355.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 355.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.734079538461539 |
| Inchi | InChI=1S/C20H21NO5/c1-10(2)8-9-12-18(24)14-16(20(26-4)19(12)25)21(3)15-11(17(14)23)6-5-7-13(15)22/h5-8,22,24-25H,9H2,1-4H3 |
| Smiles | CC(=CCC1=C(C2=C(C(=C1O)OC)N(C3=C(C2=O)C=CC=C3O)C)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clematis Flammula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Gentiana Lactea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Hortia Arborea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Swinglea Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all