SCS-C001697
3,3'-O-dipentyl-diorcinol
Pathway: Polyketides
Superclass: Aromatic 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
Aspergillus sp. XS-2009-0066
(coral-derived fungus)
Original source name: Aspergillus sp. XS-20090066
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
NA
Xisha Islands
DOI:
10.1186/s13568-016-0272-2
· AMB Express
Drug-likeness (Lipinski Ro5)
Molecular Weight
354.5 Da
Threshold ≤ 500
ALogP
7.40
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C24H34O2
Molecular Weight:
354.5340 Da
SMILES:
CCCCCOc1cc(C)cc(Oc2cc(C)cc(CCCCC)c2)c1
InChIKey:
CBOAACCKMVBTCQ-UHFFFAOYSA-N
InChI:
InChI=1S/C24H34O2/c1-5-7-9-11-21-13-19(3)15-23(17-21)26-24-16-20(4)14-22(18-24)25-12-10-8-6-2/h13-18H,5-12H2,1-4H3
Calculated Properties
ALogP:
7.397 lipophilicity
TPSA:
18.46 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
2
Rotatable Bonds:
11
Ring Count:
2
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.5000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001697
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Aromatic polyketides
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 |
|---|---|---|---|---|
| Antifouling | EC50 | Balanus amphitrite cyprids | 12.2 μM | 10.1186/s13568-016-0272-2 AMB Express |
| Antifouling | LC50 | Balanus amphitrite cyprids | > 135.0 μM | 10.1186/s13568-016-0272-2 AMB Express |