SCS-C002039
auxarthrol D
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
Sporendonema casei HDN16-802
(marine sediment)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Onygenales
Family
Gymnoascaceae
Genus
Sporendonema
Species
Sporendonema casei
South China Sea
DOI:
10.3390/md17060334
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
338.3 Da
Threshold ≤ 500
ALogP
-1.00
Threshold ≤ 5
H-Bond Donors
5
Threshold ≤ 5
H-Bond Acceptors
8
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C16H18O8
Molecular Weight:
338.3100 Da
SMILES:
COc1cc(O)c2c(c1)C(=O)[C@@H]1C[C@](C)(O)[C@H](O)[C@H](O)[C@]1(O)C2=O
InChIKey:
FSGPMKCPPHVOJH-VLSJOBMHSA-N
InChI:
InChI=1S/C16H18O8/c1-15(22)5-8-11(18)7-3-6(24-2)4-9(17)10(7)12(19)16(8,23)14(21)13(15)20/h3-4,8,13-14,17,20-23H,5H2,1-2H3/t8-,13+,14-,15-,16+/m0/s1
Calculated Properties
ALogP:
-0.996 lipophilicity
TPSA:
144.52 Ų polar surface area
H-Bond Donors:
5
H-Bond Acceptors:
8
Rotatable Bonds:
1
Ring Count:
3
(1 aromatic)
Chiral Centers:
5
Fsp³:
0.5000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002039
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 | — | PC-3 cells | 21.9 μM | 10.3390/md17060334 Marine Drugs |