SCS-C005786
cuevaene F
Pathway: Polyketides
Chemical Structure
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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Streptomyces malaysiensis HNM0561
(NA)
Kingdom
Bacillati
Phylum
Actinomycetota
Class
Actinomycetes
Order
Kitasatosporales
Family
Streptomycetaceae
Genus
Streptomyces
Species
Streptomyces malaysiensis
Wenchang
· 110.75E, 19.61N
DOI:
10.1002/cbdv.71279
· Chemistry & Biodiversity
Drug-likeness (Lipinski Ro5)
Molecular Weight
388.8 Da
Threshold ≤ 500
ALogP
5.33
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C21H21ClO5
Molecular Weight:
388.8470 Da
SMILES:
COC(/C=C/C(=O)O)=C/C(C)=C/[C@H]1CCCc2oc3cc(Cl)c(O)cc3c21
InChIKey:
BTFRFWPXOTWRRT-GHJLKJJRSA-N
InChI:
InChI=1S/C21H21ClO5/c1-12(9-14(26-2)6-7-20(24)25)8-13-4-3-5-18-21(13)15-10-17(23)16(22)11-19(15)27-18/h6-11,13,23H,3-5H2,1-2H3,(H,24,25)/b7-6+,12-8+,14-9+/t13-/m1/s1
Calculated Properties
ALogP:
5.329 lipophilicity
TPSA:
79.90 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
4
Rotatable Bonds:
5
Ring Count:
3
(2 aromatic)
Chiral Centers:
1
Fsp³:
0.2857 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005786
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
Activity values are displayed only when a quantitative or clearly reported result is available.
Tested organisms, cell lines and molecular targets are shown under Target / model.
| Activity | Assay | Target / model | Result | Reference |
|---|---|---|---|---|
| Anti-inflammatory | inhibition_percent | NO production | 14.0 % | 10.1002/cbdv.71279 Chemistry & Biodiversity |