Secondary metabolite: Methylinoscavin C
Summary
Molecular formula: C24H18O8
SMILES: COc1cc(/C=C/c2oc(=O)c3c(c2)oc(c3C(=O)C)c2ccc(c(c2)O)O)ccc1OInChI: InChI=1S/C24H18O8/c1-12(25)21-22-20(32-23(21)14-5-8-16(26)18(28)10-14)11-15(31-24(22)29)6-3-13-4-7-17(27)19(9-13)30-2/h3-11,26-28H,1-2H3/b6-3+InChIKey: LWDOBNFZTXHPQD-ZZXKWVIFSA-N
Chemical classification
Kingdom: Organic compounds
Super class: BenzenoidsClass: Phenols
Sub class: Methoxyphenols
Synonymous chemical names:methylinoscavin c
Chemical structure download
Physicochemical properties
| Property name | Tool | Property value |
|---|
| Molecular weight (g/mol) | RDKit | 434.4 |
| Log P | RDKit | 4.55 |
| Topological polar surface area (Å2) | RDKit | 130.34 |
| Number of hydrogen bond acceptors | RDKit | 8 |
| Number of hydrogen bond donors | RDKit | 3 |
| Number of carbon atoms | RDKit | 24 |
| Number of heavy atoms | RDKit | 32 |
| Number of heteroatoms | RDKit | 8 |
| 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 | 22 |
| Number of sp3 hybridized carbon atoms | RDKit | 2 |
| Fraction of sp3 hybridized carbon atoms (Fsp3) | RDKit | 0.08 |
| Shape complexity | RDKit | 0.08 |
| Number of rotatable bonds | SwissADME | 5 |
| Number of aliphatic carbocycles | RDKit | 0 |
| Number of aliphatic heterocycles | RDKit | 0 |
| Number of aliphatic rings | RDKit | 0 |
| Number of aromatic carbocycles | RDKit | 2 |
| Number of aromatic heterocycles | RDKit | 2 |
| Number of aromatic rings | RDKit | 4 |
| 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 |
