Isoartocarpin
PubChem CID: 44258300
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| Compound Synonyms | isoartocarpin, LMPK12110933 |
|---|---|
| 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 | COcccoc-cccccc6OCc%10c=O)c%14cc%18CC=CC)C)))))O)))))C=CC)C)))))))O |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2C3CCCCC3OCC12 |
| Classyfire Subclass | Pyranoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 818.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,8-dihydroxy-10-methoxy-9-(3-methylbut-2-enyl)-6-(2-methylprop-1-enyl)-6H-chromeno[4,3-b]chromen-7-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 6.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H26O6 |
| Scaffold Graph Node Bond Level | O=c1c2c(oc3ccccc13)-c1ccccc1OC2 |
| Inchi Key | CTAPCZWGIAZCKE-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | isoartocarpin |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, c=O, cO, cOC, coc |
| Compound Name | Isoartocarpin |
| 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 | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C26H26O6/c1-13(2)6-8-16-18(30-5)12-21-22(24(16)28)25(29)23-20(10-14(3)4)31-19-11-15(27)7-9-17(19)26(23)32-21/h6-7,9-12,20,27-28H,8H2,1-5H3 |
| Smiles | CC(=CCC1=C(C=C2C(=C1O)C(=O)C3=C(O2)C4=C(C=C(C=C4)O)OC3C=C(C)C)OC)C |
| 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:Reference:ISBN:9770972795006; ISBN:9788172363130; ISBN:9788185042053