Artocarpanone
PubChem CID: 15298902
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| Compound Synonyms | artocarpanone, 520-25-2, (2S)-2-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one, CHEMBL467194, DTXSID401317765 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavanones |
| Deep Smiles | COcccO[C@@H]CC=O)c6cc%10)O)))))cccccc6O)))O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | O-methylated flavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 413.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2S)-2-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H14O6 |
| Scaffold Graph Node Bond Level | O=C1CC(c2ccccc2)Oc2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FQGBGNHGEUOZIW-AWEZNQCLSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1875 |
| Logs | -4.08 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.664 |
| Synonyms | artocarpanone |
| Esol Class | Soluble |
| Functional Groups | cC(C)=O, cO, cOC |
| Compound Name | Artocarpanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 302.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 302.28 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.5544847636363643 |
| Inchi | InChI=1S/C16H14O6/c1-21-9-5-12(19)16-13(20)7-14(22-15(16)6-9)10-3-2-8(17)4-11(10)18/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1 |
| Smiles | COC1=CC(=C2C(=O)C[C@H](OC2=C1)C3=C(C=C(C=C3)O)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Artocarpus Heterophyllus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Broussonetia Papyrifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all