Cowaxanthone
PubChem CID: 10386850
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| Compound Synonyms | cowaxanthone, 2-((2E)-3,7-dimethylocta-2,6-dienyl)-1,3,6-trihydroxy-7-methoxyxanthen-9-one, 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,6-trihydroxy-7-methoxyxanthen-9-one, CHEMBL517161, BDBM50611898, 21044-78-0 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC2CCCCC21 |
| Np Classifier Class | Plant xanthones |
| Deep Smiles | COcccccc6O)))occc6=O))cO)ccc6)O))C/C=C/CCC=CC)C)))))C |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2CCCCC21 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 667.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,6-trihydroxy-7-methoxyxanthen-9-one |
| Prediction Hob | 1.0 |
| Class | Benzopyrans |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 6.2 |
| Superclass | Organoheterocyclic compounds |
| Subclass | 1-benzopyrans |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H26O6 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VEGUCVDYIMCIAZ-RIYZIHGNSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.2916666666666667 |
| Logs | -2.813 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.365 |
| Synonyms | cowaxanthone |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C(/C)C, CC=C(C)C, c=O, cO, cOC, coc |
| Compound Name | Cowaxanthone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 410.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 410.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -6.586722533333335 |
| Inchi | InChI=1S/C24H26O6/c1-13(2)6-5-7-14(3)8-9-15-17(25)11-21-22(23(15)27)24(28)16-10-20(29-4)18(26)12-19(16)30-21/h6,8,10-12,25-27H,5,7,9H2,1-4H3/b14-8+ |
| Smiles | CC(=CCC/C(=C/CC1=C(C2=C(C=C1O)OC3=CC(=C(C=C3C2=O)OC)O)O)/C)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 2-prenylated xanthones |
| Np Classifier Superclass | Xanthones |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Cowa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Garcinia Dulcis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all