SCS-C000194
incarnal
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Hirsutane sesquiterpenoids
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
Chondrostereum sp.
(NA)
Kingdom
Fungi
Phylum
Basidiomycota
Class
Agaricomycetes
Order
Agaricales
Family
Cyphellaceae
Genus
Chondrostereum
Species
NA
South China Sea
DOI:
10.3390/md11020551
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
244.3 Da
Threshold ≤ 500
ALogP
1.73
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C15H16O3
Molecular Weight:
244.2800 Da
SMILES:
C=C1C(=O)C=C2C=C3C(=O)C(C)(C)C[C@@]3(O)[C@]12C
InChIKey:
JHGIQUYJFHGGCR-CABCVRRESA-N
InChI:
InChI=1S/C15H16O3/c1-8-11(16)6-9-5-10-12(17)13(2,3)7-15(10,18)14(8,9)4/h5-6,18H,1,7H2,2-4H3/t14-,15+/m1/s1
Calculated Properties
ALogP:
1.728 lipophilicity
TPSA:
54.37 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
3
Rotatable Bonds:
0
Ring Count:
3
(0 aromatic)
Chiral Centers:
2
Fsp³:
0.4667 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000194
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Hirsutane sesquiterpenoids
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 | IC50 | CNE1, CNE2, SUNE, LoVo, KB, Be17402, MCF-7 cancer cell lines | 2.16–28.55 μg/mL | 10.3390/md11020551 Marine Drugs |