SCS-C001137
methoxyl botryosphaerone D
Pathway: Polyketides
Superclass: Naphthalenes
Class: Naphthalenones
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
Neofusicoccum austral SYSU-SKS024
(mangrove endophytic fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Dothideomycetes
Order
Botryosphaeriales
Family
Botryosphaeriaceae
Genus
Neofusicoccum
Species
Neofusicoccum australe
Beibu Gulf
DOI:
10.1016/j.fitote.2018.01.014
· Fitoterapia
Drug-likeness (Lipinski Ro5)
Molecular Weight
266.3 Da
Threshold ≤ 500
ALogP
1.60
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C14H18O5
Molecular Weight:
266.2930 Da
SMILES:
CCc1c(OC)cc2c(c1O)C(=O)C[C@@H](OC)[C@@H]2O
InChIKey:
YLSOOYDKHUEZQR-DGCLKSJQSA-N
InChI:
InChI=1S/C14H18O5/c1-4-7-10(18-2)5-8-12(14(7)17)9(15)6-11(19-3)13(8)16/h5,11,13,16-17H,4,6H2,1-3H3/t11-,13-/m1/s1
Calculated Properties
ALogP:
1.598 lipophilicity
TPSA:
75.99 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
5
Rotatable Bonds:
3
Ring Count:
2
(1 aromatic)
Chiral Centers:
2
Fsp³:
0.5000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001137
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Naphthalenes
NPClassifier Class:
Naphthalenones
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 |
|---|---|---|---|---|
| Other specified activity | IC50 | IDO | 0.1–6.4 μM | 10.1016/j.fitote.2018.01.014 Fitoterapia |