Glycocitrine I
PubChem CID: 11724762
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| Compound Synonyms | glycocitrine I, 82354-36-7, 1,5-dihydroxy-3-methoxy-10-methyl-4-(3-methylbut-2-enyl)acridin-9-one, 1,5-Dihydroxy-3-methoxy-10-methyl-4-(3-methyl-2-butenyl)acridin-9(10H)-one, CHEMBL508186, HDA35436, AKOS040763207 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 70.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC2CCCCC21 |
| Np Classifier Class | Acridone alkaloids |
| Deep Smiles | COcccO)ccc6CC=CC)C)))))nC)ccc6=O))cccc6O |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Quinolines and derivatives |
| Scaffold Graph Node Level | OC1C2CCCCC2NC2CCCCC21 |
| Classyfire Subclass | Benzoquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 530.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,5-dihydroxy-3-methoxy-10-methyl-4-(3-methylbut-2-enyl)acridin-9-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H21NO4 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2[nH]c2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ICOVYJLPIYGGGL-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.25 |
| Logs | -3.572 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.065 |
| Synonyms | glycocitrine i |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, c=O, cO, cOC, cn(c)C |
| Compound Name | Glycocitrine I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 339.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 339.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 339.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.871324199999999 |
| Inchi | InChI=1S/C20H21NO4/c1-11(2)8-9-12-16(25-4)10-15(23)17-19(12)21(3)18-13(20(17)24)6-5-7-14(18)22/h5-8,10,22-23H,9H2,1-4H3 |
| Smiles | CC(=CCC1=C(C=C(C2=C1N(C3=C(C2=O)C=CC=C3O)C)O)OC)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Anthranilic acid alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Atalantia Buxifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Atalantia Ceylanica (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Atalantia Monophylla (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Atalantia Racemosa (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Atalantia Wightii (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Barleria Buxifolia (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Cotoneaster Buxifolia (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Diospyros Buxifolia (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Glycosmis Parviflora (Plant) Rel Props:Reference:ISBN:9788185042114 - 10. Outgoing r'ship
FOUND_INto/from Maba Buxifolia (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Maytenus Buxifolia (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Scutia Buxifolia (Plant) Rel Props:Reference: