SCS-C006180
9-epi-MK8383 C
Pathway: Polyketides
Superclass: Cyclic polyketides
Class: Decalins with side chains
Chemical Structure
Loading 3D structure...
3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Medicopsis sp.
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Dothideomycetes
Order
Pleosporales
Family
Neohendersoniaceae
Genus
Medicopsis
Species
Medicopsis sp.
South China Sea
· E109.7595°, N21.5676°
DOI:
10.3390/md23020088
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
346.5 Da
Threshold ≤ 500
ALogP
3.34
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C21H30O4
Molecular Weight:
346.4670 Da
SMILES:
C/C=C(/C)[C@@H]1C(C)=C[C@@H]2[C@@H]([C@@H](C)[C@@H](O)C[C@@H]2O)[C@@H]1/C=C/C=C/C(=O)O
InChIKey:
QQIGXNPEPWIOPE-XLWQYWRMSA-N
InChI:
InChI=1S/C21H30O4/c1-5-12(2)20-13(3)10-16-18(23)11-17(22)14(4)21(16)15(20)8-6-7-9-19(24)25/h5-10,14-18,20-23H,11H2,1-4H3,(H,24,25)/b8-6+,9-7+,12-5-/t14-,15+,16-,17-,18-,20+,21-/m0/s1
Calculated Properties
ALogP:
3.336 lipophilicity
TPSA:
77.76 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
3
Rotatable Bonds:
4
Ring Count:
2
(0 aromatic)
Chiral Centers:
7
Fsp³:
0.5714 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006180
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Cyclic polyketides
NPClassifier Class:
Decalins with side chains
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.