SCS-C000648
Woodylide C
Pathway: Polyketides
Superclass: Linear polyketides
Class: Open-chain polyketides
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
Plakortis simplex
(NA)
Kingdom
Metazoa
Phylum
Porifera
Class
Homoscleromorpha
Order
Homosclerophorida
Family
Plakinidae
Genus
Plakortis
Species
Plakortis simplex
Yongxing Island
DOI:
10.3390/md10051027
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
300.4 Da
Threshold ≤ 500
ALogP
3.52
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:
C17H32O4
Molecular Weight:
300.4400 Da
SMILES:
CCCCC(C)CC(O)(/C=C(/CC)[C@@H](O)CC(=O)O)CC
InChIKey:
UHUOGBHOISESOZ-FLBFSJRHSA-N
InChI:
InChI=1S/C17H32O4/c1-5-8-9-13(4)11-17(21,7-3)12-14(6-2)15(18)10-16(19)20/h12-13,15,18,21H,5-11H2,1-4H3,(H,19,20)/b14-12-/t13?,15-,17?/m0/s1
Calculated Properties
ALogP:
3.516 lipophilicity
TPSA:
77.76 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
3
Rotatable Bonds:
11
Ring Count:
0
(0 aromatic)
Chiral Centers:
3
Fsp³:
0.8235 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000648
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Linear polyketides
NPClassifier Class:
Open-chain polyketides
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 |
|---|---|---|---|---|
| Antifungal | IC50 | C. neoformans | 10.85 μg/mL | 10.3390/md10051027 Marine Drugs |
| Antifungal | MIC | T. rubrum | 32.0 μg/mL | 10.3390/md10051027 Marine Drugs |
| Antifungal | MIC | M. gypseum | 32.0 μg/mL | 10.3390/md10051027 Marine Drugs |
| Antitumor | IC50 | HCT-116 (human colon tumor) | 9.4 μg/mL | 10.3390/md10051027 Marine Drugs |
| Enzyme inhibition | IC50 | PTP1B | 4.7 μg/mL | 10.3390/md10051027 Marine Drugs |