Secondary metabolite: Phellinstatin
Summary
Molecular formula: C39H26O15
SMILES: Oc1cc(=O)oc(c1)[C@@H]1[C@H](Oc2c1c(=O)oc(c2)/C=C/c1cc(O)c(cc1c1c(O)cc(oc1=O)/C=C/c1ccc(c(c1)O)O)O)c1ccc(c(c1)O)OInChI: InChI=1S/C39H26O15/c40-20-12-31(53-33(48)13-20)35-36-32(54-37(35)19-4-8-25(42)27(44)11-19)15-22(52-39(36)50)6-3-18-10-28(45)29(46)16-23(18)34-30(47)14-21(51-38(34)49)5-1-17-2-7-24(41)26(43)9-17/h1-16,35,37,40-47H/b5-1+,6-3+/t35-,37+/m0/s1InChIKey: KAEWYNFUJFCGQA-UPSVAIHWSA-N
Chemical classification
Kingdom: Organic compounds
Super class: BenzenoidsClass: Phenols
Sub class: Benzenediols
Synonymous chemical names:phellinstatin
Chemical structure download
Physicochemical properties
| Property name | Tool | Property value |
|---|
| Molecular weight (g/mol) | RDKit | 734.62 |
| Log P | RDKit | 5.46 |
| Topological polar surface area (Å2) | RDKit | 261.7 |
| Number of hydrogen bond acceptors | RDKit | 15 |
| Number of hydrogen bond donors | RDKit | 8 |
| Number of carbon atoms | RDKit | 39 |
| Number of heavy atoms | RDKit | 54 |
| Number of heteroatoms | RDKit | 15 |
| Number of nitrogen atoms | RDKit | 0 |
| Number of sulfur atoms | RDKit | 0 |
| Number of chiral carbon atoms | RDKit | 2 |
| Stereochemical complexity | RDKit | 0.05 |
| Number of sp hybridized carbon atoms | RDKit | 0 |
| Number of sp2 hybridized carbon atoms | RDKit | 37 |
| Number of sp3 hybridized carbon atoms | RDKit | 2 |
| Fraction of sp3 hybridized carbon atoms (Fsp3) | RDKit | 0.05 |
| Shape complexity | RDKit | 0.05 |
| Number of rotatable bonds | SwissADME | 7 |
| Number of aliphatic carbocycles | RDKit | 0 |
| Number of aliphatic heterocycles | RDKit | 1 |
| Number of aliphatic rings | RDKit | 1 |
| Number of aromatic carbocycles | RDKit | 3 |
| Number of aromatic heterocycles | RDKit | 3 |
| Number of aromatic rings | RDKit | 6 |
| Total number of rings | RDKit | 7 |
| 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 | 7 |
