SCS-C001759
Anhydrofusarubin
Pathway: Polyketides
Superclass: Naphthalenes
Class: Naphthoquinones
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
Unidentified fungus B77
(NA)
Original source name: Unidentified fungus (No. B77)
South China Sea
DOI:
10.1080/14786410902836701
· Natural Product Research
Drug-likeness (Lipinski Ro5)
Molecular Weight
288.2 Da
Threshold ≤ 500
ALogP
1.90
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:
C15H12O6
Molecular Weight:
288.2500 Da
SMILES:
COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)C=C(C)OC3
InChIKey:
ZFYMKRBESCDJHI-UHFFFAOYSA-N
InChI:
InChI=1S/C15H12O6/c1-6-3-7-8(5-21-6)14(18)11-9(16)4-10(20-2)15(19)12(11)13(7)17/h3-4,17-18H,5H2,1-2H3
Calculated Properties
ALogP:
1.898 lipophilicity
TPSA:
93.06 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
6
Rotatable Bonds:
1
Ring Count:
3
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.2000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001759
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Naphthalenes
NPClassifier Class:
Naphthoquinones
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 |
|---|---|---|---|---|
| Antibacterial | MIC | S. aureus | 43.4 μM | 10.1080/14786410902836701 Natural Product Research |
| Antitumor | IC50 | HepG2 | 8.67 μM | 10.1080/14786410902836701 Natural Product Research |