SCS-C007888
plakorsin D
Pathway: Polyketides
Superclass: Linear polyketides
Class: Open-chain 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
Plakortis simplex Schulze, 1880
(NA)
Original source name: Plakortis simplex (Schulze, 1880)
Kingdom
Metazoa
Phylum
Porifera
Class
Homoscleromorpha
Order
Homosclerophorida
Family
Plakinidae
Genus
Plakortis
Species
Plakortis simplex
Xisha Islands
· about 20 m
· 16°50′ N, 112°20′ E
DOI:
10.1021/np300771p
· Journal of Natural Products
Drug-likeness (Lipinski Ro5)
Molecular Weight
252.4 Da
Threshold ≤ 500
ALogP
3.84
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C15H24O3
Molecular Weight:
252.3540 Da
SMILES:
CCCCC(C)Cc1cc(CC)c(CC(=O)O)o1
InChIKey:
BFGXKOLICXGRBD-UHFFFAOYSA-N
InChI:
InChI=1S/C15H24O3/c1-4-6-7-11(3)8-13-9-12(5-2)14(18-13)10-15(16)17/h9,11H,4-8,10H2,1-3H3,(H,16,17)
Calculated Properties
ALogP:
3.838 lipophilicity
TPSA:
50.44 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
2
Rotatable Bonds:
8
Ring Count:
1
(1 aromatic)
Chiral Centers:
1
Fsp³:
0.6667 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007888
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 |
|---|---|---|---|---|
| Antitumor | IC50 | BEL-7402 human hepatic carcinoma cell line | > 100.0 μM | 10.1021/np300771p Journal of Natural Products |