Cyanomaclurin
PubChem CID: 44257130
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| Compound Synonyms | Cyanomaclurin, (13S)-6b,12b-Methano-6H,12H-dibenzo(b,F)(1,5)dioxocin-1,3,9,13-tetrol, (13S)-6b,12b-Methano-6H,12H-dibenzo[b,F][1,5]dioxocin-1,3,9,13-tetrol, (1S,9R)-8,16-dioxatetracyclo(7.7.1.02,7.010,15)heptadeca-2,4,6,10(15),11,13-hexaene-3,5,13,17-tetrol, (1S,9R)-8,16-dioxatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10(15),11,13-hexaene-3,5,13,17-tetrol, LMPK12020155, 10020-68-5 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 99.4 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC2C(C1)CC1CC2CC2CCCCC21 |
| Np Classifier Class | Flavan-3-ols |
| Deep Smiles | Occcccc6)O[C@@H]C[C@@H]6Occ6cO)ccc6)O))))))))O |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | C1CCC2C(C1)OC1CC2OC2CCCCC21 |
| Classyfire Subclass | Flavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 404.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,9R)-8,16-dioxatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10(15),11,13-hexaene-3,5,13,17-tetrol |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H12O6 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)OC1CC2Oc2ccccc21 |
| Inchi Key | WOXYXFWUFXHROX-DMJDIKPUSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | cyanomaclurin |
| Esol Class | Soluble |
| Functional Groups | CO, cO, cOC |
| Compound Name | Cyanomaclurin |
| Exact Mass | 288.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 288.063 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 288.25 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H12O6/c16-6-1-2-8-10(4-6)20-15-12-9(18)3-7(17)5-11(12)21-14(8)13(15)19/h1-5,13-19H/t13?,14-,15+/m1/s1 |
| Smiles | C1=CC2=C(C=C1O)O[C@@H]3C([C@@H]2OC4=CC(=CC(=C34)O)O)O |
| 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:9788172363130; ISBN:9788185042053