Cycloartocarpin A
PubChem CID: 44258302
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| Compound Synonyms | cycloartocarpin A, 8,10-dihydroxy-3-methoxy-9-[(E)-3-methylbut-1-enyl]-6-(2-methylprop-1-enyl)-6H-chromeno[4,3-b]chromen-7-one, Cycloartocarpin?, 156127-37-6, 8,10-dihydroxy-3-methoxy-9-((E)-3-methylbut-1-enyl)-6-(2-methylprop-1-enyl)-6H-chromeno(4,3-b)chromen-7-one, CHEMBL463093, CHEBI:187603, LMPK12110936 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC2C3CCCCC3CCC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | COcccc-cocccO)ccc6c=O)c%10COc%14c%18)))C=CC)C)))))))O))/C=C/CC)C |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Flavonoids |
| Description | Constituent of Artocarpus heterophyllus (jackfruit). Cycloartocarpin is found in jackfruit and fruits. |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2C3CCCCC3OCC12 |
| Classyfire Subclass | Pyranoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 807.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 8,10-dihydroxy-3-methoxy-9-[(E)-3-methylbut-1-enyl]-6-(2-methylprop-1-enyl)-6H-chromeno[4,3-b]chromen-7-one |
| Prediction Hob | 1.0 |
| Class | Flavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 6.0 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Pyranoflavonoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H26O6 |
| Scaffold Graph Node Bond Level | O=c1c2c(oc3ccccc13)-c1ccccc1OC2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FUOITKFXHPXSCA-SOFGYWHQSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.2692307692307692 |
| Logs | -3.152 |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Logd | 3.896 |
| Synonyms | Cycloartocarpin A, Cycloartocarpin?, Cycloartocarpin a, cycloartocarpin a |
| Substituent Name | Pyranoflavonoid, Chromone, 1-benzopyran, Benzopyran, Styrene, Resorcinol, Anisole, Pyranone, Alkyl aryl ether, Benzenoid, Pyran, Heteroaromatic compound, Vinylogous acid, Oxacycle, Organoheterocyclic compound, Ether, Hydrocarbon derivative, Organooxygen compound, Aromatic heteropolycyclic compound |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, c/C=C/C, c=O, cO, cOC, coc |
| Compound Name | Cycloartocarpin A |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 434.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 434.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 434.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -6.268625600000001 |
| Inchi | InChI=1S/C26H26O6/c1-13(2)6-8-16-18(27)12-21-22(24(16)28)25(29)23-20(10-14(3)4)31-19-11-15(30-5)7-9-17(19)26(23)32-21/h6-13,20,27-28H,1-5H3/b8-6+ |
| Smiles | CC(C)/C=C/C1=C(C2=C(C=C1O)OC3=C(C2=O)C(OC4=C3C=CC(=C4)OC)C=C(C)C)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Pyranoflavonoids |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Artocarpus Heterophyllus (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Broussonetia Papyrifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all