SCS-C005791
cuevaene H methyl ester
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
384.4 Da
Threshold ≤ 500
ALogP
4.47
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
6
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C22H24O6
Molecular Weight:
384.4280 Da
SMILES:
COC(=O)/C=C/C(=C/C(C)=C/[C@H]1CCCc2oc3cc(O)c(O)cc3c21)OC
InChIKey:
JLJDKSYXTKVFFM-MULDXYTJSA-N
InChI:
InChI=1S/C22H24O6/c1-13(10-15(26-2)7-8-21(25)27-3)9-14-5-4-6-19-22(14)16-11-17(23)18(24)12-20(16)28-19/h7-12,14,23-24H,4-6H2,1-3H3/b8-7+,13-9+,15-10-/t14-/m1/s1
Calculated Properties
ALogP:
4.470 lipophilicity
TPSA:
89.13 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
6
Rotatable Bonds:
5
Ring Count:
3
(2 aromatic)
Chiral Centers:
1
Fsp³:
0.3182 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005791
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 |