Secondary metabolite: Ganocin A
Summary
Molecular formula: C21H24O4
SMILES: O=CC1=C[C@@]23[C@@]4(CC1)[C@@H](C(O2)(C)C)CC[C@@]4(C)Oc1c3cc(O)cc1InChI: InChI=1S/C21H24O4/c1-18(2)17-7-8-19(3)20(17)9-6-13(12-22)11-21(20,25-18)15-10-14(23)4-5-16(15)24-19/h4-5,10-12,17,23H,6-9H2,1-3H3/t17-,19-,20+,21-/m1/s1InChIKey: PXYOBXAVEVGYNT-AYWYSENESA-N
Chemical classification
Kingdom: Organic compounds
Super class: Organoheterocyclic compoundsClass: Benzopyrans
Sub class: 1-benzopyrans
Synonymous chemical names:ganocin a
Chemical structure download
Physicochemical properties
| Property name | Tool | Property value |
|---|
| Molecular weight (g/mol) | RDKit | 340.42 |
| Log P | RDKit | 3.86 |
| Topological polar surface area (Å2) | RDKit | 55.76 |
| Number of hydrogen bond acceptors | RDKit | 4 |
| Number of hydrogen bond donors | RDKit | 1 |
| Number of carbon atoms | RDKit | 21 |
| Number of heavy atoms | RDKit | 25 |
| Number of heteroatoms | RDKit | 4 |
| Number of nitrogen atoms | RDKit | 0 |
| Number of sulfur atoms | RDKit | 0 |
| Number of chiral carbon atoms | RDKit | 4 |
| Stereochemical complexity | RDKit | 0.19 |
| Number of sp hybridized carbon atoms | RDKit | 0 |
| Number of sp2 hybridized carbon atoms | RDKit | 9 |
| Number of sp3 hybridized carbon atoms | RDKit | 12 |
| Fraction of sp3 hybridized carbon atoms (Fsp3) | RDKit | 0.57 |
| Shape complexity | RDKit | 0.57 |
| Number of rotatable bonds | SwissADME | 1 |
| Number of aliphatic carbocycles | RDKit | 2 |
| Number of aliphatic heterocycles | RDKit | 2 |
| Number of aliphatic rings | RDKit | 4 |
| Number of aromatic carbocycles | RDKit | 1 |
| Number of aromatic heterocycles | RDKit | 0 |
| Number of aromatic rings | RDKit | 1 |
| Total number of rings | RDKit | 5 |
| Number of saturated carbocycles | RDKit | 1 |
| Number of saturated heterocycles | RDKit | 1 |
| Number of saturated rings | RDKit | 2 |
| Number of Smallest Set of Smallest Rings (SSSR) | RDKit | 5 |
