Secondary metabolite: (+)-Ganotheaecolumol E
Summary
Molecular formula: C21H24O6
SMILES: Oc1ccc(c(c1)C1=C/C(=C/C=C/[C@@]2(C)CC[C@@H](O2)C(O)(C)C)/C(=O)O1)OInChI: InChI=1S/C21H24O6/c1-20(2,25)18-8-10-21(3,27-18)9-4-5-13-11-17(26-19(13)24)15-12-14(22)6-7-16(15)23/h4-7,9,11-12,18,22-23,25H,8,10H2,1-3H3/b9-4+,13-5-/t18-,21+/m1/s1InChIKey: ZCBZIKUEIKEDHK-UPQUZKIMSA-N
Chemical classification
Kingdom: Organic compounds
Super class: BenzenoidsClass: Phenols
Sub class: Benzenediols
Synonymous chemical names:(+)-ganotheaecolumol e
Chemical structure download
Physicochemical properties
| Property name | Tool | Property value |
|---|
| Molecular weight (g/mol) | RDKit | 372.42 |
| Log P | RDKit | 3.19 |
| Topological polar surface area (Å2) | RDKit | 96.22 |
| Number of hydrogen bond acceptors | RDKit | 6 |
| Number of hydrogen bond donors | RDKit | 3 |
| Number of carbon atoms | RDKit | 21 |
| Number of heavy atoms | RDKit | 27 |
| Number of heteroatoms | RDKit | 6 |
| Number of nitrogen atoms | RDKit | 0 |
| Number of sulfur atoms | RDKit | 0 |
| Number of chiral carbon atoms | RDKit | 2 |
| Stereochemical complexity | RDKit | 0.1 |
| Number of sp hybridized carbon atoms | RDKit | 0 |
| Number of sp2 hybridized carbon atoms | RDKit | 13 |
| Number of sp3 hybridized carbon atoms | RDKit | 8 |
| Fraction of sp3 hybridized carbon atoms (Fsp3) | RDKit | 0.38 |
| Shape complexity | RDKit | 0.38 |
| Number of rotatable bonds | SwissADME | 4 |
| Number of aliphatic carbocycles | RDKit | 0 |
| Number of aliphatic heterocycles | RDKit | 2 |
| Number of aliphatic rings | RDKit | 2 |
| Number of aromatic carbocycles | RDKit | 1 |
| Number of aromatic heterocycles | RDKit | 0 |
| Number of aromatic rings | RDKit | 1 |
| Total number of rings | RDKit | 3 |
| Number of saturated carbocycles | RDKit | 0 |
| Number of saturated heterocycles | RDKit | 1 |
| Number of saturated rings | RDKit | 1 |
| Number of Smallest Set of Smallest Rings (SSSR) | RDKit | 3 |
