Coleon A
PubChem CID: 121572
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| Compound Synonyms | Coleon A, 1984-44-7, BRN 1267544, 2,3-Dihydro-3-allyl-2,6,9-trihydroxy-7-isopropyl-3,4-dimethylnaphtho(2,3-b)furan-5,8-dione, 2,8,9-trihydroxy-3,4-dimethyl-7-propan-2-yl-3-prop-2-enyl-2H-benzo[f][1]benzofuran-5,6-dione, Naphtho(2,3-b)furan-5,8-dione, 2,3-dihydro-3-allyl-3,4-dimethyl-7-isopropyl-2,6,9-trihydroxy-, Naphtho(2,3-b)furan-5,8-dione, 2,3-dihydro-2,6,9-trihydroxy-3,4-dimethyl-7-(1-methylethyl)-3-(2-propenyl)-, 2,3-Dihydro-2,6,9-trihydroxy-3,4-dimethyl-7-isopropyl-3-(2-propenyl)naphtho[2,3-b]furan-5,8-dione, 2,8,9-trihydroxy-3,4-dimethyl-7-propan-2-yl-3-prop-2-enyl-2H-benzo(f)(1)benzofuran-5,6-dione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CC3CCCC3CC2C1C |
| Np Classifier Class | Secoabietane diterpenoids |
| Deep Smiles | C=CCCC)CO)Occ5cC)ccc6O))C=CC=O)C6=O)))CC)C)))O |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Naphthofurans |
| Scaffold Graph Node Level | OC1CCC2CC3OCCC3CC2C1O |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 680.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,8,9-trihydroxy-3,4-dimethyl-7-propan-2-yl-3-prop-2-enyl-2H-benzo[f][1]benzofuran-5,6-dione |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H22O6 |
| Scaffold Graph Node Bond Level | O=C1C=Cc2cc3c(cc2C1=O)CCO3 |
| Inchi Key | KGPUDFRSRWIMAU-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | coleon a |
| Esol Class | Moderately soluble |
| Functional Groups | C=CC, CC1=C(O)ccC(=O)C1=O, cO, cOC(C)O |
| Compound Name | Coleon A |
| Exact Mass | 358.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 358.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H22O6/c1-6-7-20(5)13-9(4)11-12(17(24)18(13)26-19(20)25)14(21)10(8(2)3)15(22)16(11)23/h6,8,19,21,24-25H,1,7H2,2-5H3 |
| Smiles | CC1=C2C(=C(C3=C1C(C(O3)O)(C)CC=C)O)C(=C(C(=O)C2=O)C(C)C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Roylea Cinerea (Plant) Rel Props:Reference:ISBN:9788185042114