Glycocitrine-I
PubChem CID: 11580650
Connections displayed (default: 10).
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| Compound Synonyms | Glycocitrine-I, CHEMBL1668598, BDBM50336479 |
|---|---|
| Topological Polar Surface Area | 81.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 515.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O60911 |
| Iupac Name | 1,3,5-trihydroxy-10-methyl-4-(3-methylbut-2-enyl)acridin-9-one |
| Prediction Hob | 1.0 |
| Target Id | NPT601 |
| Xlogp | 4.5 |
| Molecular Formula | C19H19NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OPPJKACRWCPJGU-UHFFFAOYSA-N |
| Fcsp3 | 0.2105263157894736 |
| Logs | -3.579 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.786 |
| Compound Name | Glycocitrine-I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 325.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 325.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 325.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.659723466666667 |
| Inchi | InChI=1S/C19H19NO4/c1-10(2)7-8-11-14(22)9-15(23)16-18(11)20(3)17-12(19(16)24)5-4-6-13(17)21/h4-7,9,21-23H,8H2,1-3H3 |
| Smiles | CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C3=C(N2C)C(=CC=C3)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