SCS-C006037
(-)-(1S)-myrothecol
Pathway: 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
Myrothecium sp.
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Hypocreales
Family
Stachybotryaceae
Genus
Myrothecium
Species
Myrothecium sp.
South China Sea
· 2130 m
DOI:
10.3390/md18120597
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
222.2 Da
Threshold ≤ 500
ALogP
1.77
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C12H14O4
Molecular Weight:
222.2400 Da
SMILES:
Cc1c(O)cc(C(=O)[C@@H]2CCCO2)cc1O
InChIKey:
FZBWVJJRZKKLSI-NSHDSACASA-N
InChI:
InChI=1S/C12H14O4/c1-7-9(13)5-8(6-10(7)14)12(15)11-3-2-4-16-11/h5-6,11,13-14H,2-4H2,1H3/t11-/m0/s1
Calculated Properties
ALogP:
1.768 lipophilicity
TPSA:
66.76 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
4
Rotatable Bonds:
2
Ring Count:
2
(1 aromatic)
Chiral Centers:
1
Fsp³:
0.4167 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006037
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
N/A
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 |
|---|---|---|---|---|
| Anti-inflammatory | inhibition | LPS-induced nitric oxide formation | — Structured numeric value is not available in this record; see the primary reference. | 10.3390/md18120597 Marine Drugs |
| Antioxidant | EC50 | ABTS radical | 1.2 μg/mL | 10.3390/md18120597 Marine Drugs |
| Antioxidant | trolox equivalent | Oxygen radicals | 1.41 μmol trolox equivalents per μmol sample | 10.3390/md18120597 Marine Drugs |