SCS-C002426
Rubrocristin
Pathway: Polyketides
Superclass: Polycyclic aromatic polyketides
Class: Anthraquinones and anthrones
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
Aspergillus sp. EGF15-0-3
(coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
NA
South China Sea
Acta Scientiarum Naturalium Universitatis Sunyatseni, 2022, 61(4):70-78.
Drug-likeness (Lipinski Ro5)
Molecular Weight
300.3 Da
Threshold ≤ 500
ALogP
1.90
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
6
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C16H12O6
Molecular Weight:
300.2600 Da
SMILES:
COc1cc(O)cc2c1C(=O)c1c(O)cc(C)c(O)c1C2=O
InChIKey:
XZDDKPVQCXULQZ-UHFFFAOYSA-N
InChI:
InChI=1S/C16H12O6/c1-6-3-9(18)12-13(14(6)19)15(20)8-4-7(17)5-10(22-2)11(8)16(12)21/h3-5,17-19H,1-2H3
Calculated Properties
ALogP:
1.896 lipophilicity
TPSA:
104.06 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
6
Rotatable Bonds:
1
Ring Count:
3
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.1250 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002426
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Polycyclic aromatic polyketides
NPClassifier Class:
Anthraquinones and anthrones
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 | — | — | — Structured numeric value is not available in this record; see the primary reference. | — |