Secondary metabolite: Jacareubin
Summary
Molecular formula: C18H14O6
SMILES: Oc1ccc2c(c1O)oc1c(c2=O)c(O)c2c(c1)OC(C=C2)(C)CInChI: InChI=1S/C18H14O6/c1-18(2)6-5-8-11(24-18)7-12-13(14(8)20)15(21)9-3-4-10(19)16(22)17(9)23-12/h3-7,19-20,22H,1-2H3InChIKey: UCLUVPCGXYTYEK-UHFFFAOYSA-N
Chemical classification
Kingdom: Organic compounds
Super class: Organoheterocyclic compoundsClass: Benzopyrans
Sub class: 1-benzopyrans
Synonymous chemical names:jacareubin
Chemical structure download
Physicochemical properties
| Property name | Tool | Property value |
|---|
| Molecular weight (g/mol) | RDKit | 326.3 |
| Log P | RDKit | 3.25 |
| Topological polar surface area (Å2) | RDKit | 100.13 |
| Number of hydrogen bond acceptors | RDKit | 6 |
| Number of hydrogen bond donors | RDKit | 3 |
| Number of carbon atoms | RDKit | 18 |
| Number of heavy atoms | RDKit | 24 |
| Number of heteroatoms | RDKit | 6 |
| Number of nitrogen atoms | RDKit | 0 |
| Number of sulfur atoms | RDKit | 0 |
| Number of chiral carbon atoms | RDKit | 0 |
| Stereochemical complexity | RDKit | 0 |
| Number of sp hybridized carbon atoms | RDKit | 0 |
| Number of sp2 hybridized carbon atoms | RDKit | 15 |
| Number of sp3 hybridized carbon atoms | RDKit | 3 |
| Fraction of sp3 hybridized carbon atoms (Fsp3) | RDKit | 0.17 |
| Shape complexity | RDKit | 0.17 |
| Number of rotatable bonds | SwissADME | 0 |
| Number of aliphatic carbocycles | RDKit | 0 |
| Number of aliphatic heterocycles | RDKit | 1 |
| Number of aliphatic rings | RDKit | 1 |
| Number of aromatic carbocycles | RDKit | 2 |
| Number of aromatic heterocycles | RDKit | 1 |
| Number of aromatic rings | RDKit | 3 |
| Total number of rings | RDKit | 4 |
| Number of saturated carbocycles | RDKit | 0 |
| Number of saturated heterocycles | RDKit | 0 |
| Number of saturated rings | RDKit | 0 |
| Number of Smallest Set of Smallest Rings (SSSR) | RDKit | 4 |
