SCS-C001471
dysiherbol E
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Eremophilane sesquiterpenoids
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
Dysidea avara
(NA)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Dictyoceratida
Family
Dysideidae
Genus
Dysidea
Species
Dysidea avara
Xisha Islands
DOI:
10.1016/s1875-5364(22)60161-4
· Chinese Journal of Natural Medicines
Drug-likeness (Lipinski Ro5)
Molecular Weight
346.5 Da
Threshold ≤ 500
ALogP
3.24
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C21H30O4
Molecular Weight:
346.4670 Da
SMILES:
C[C@H]1CC[C@]2(C)[C@@](O)(CO)CCC[C@]23c2c(O)ccc(O)c2C[C@]13C
InChIKey:
MXDFUZSFNGZLKW-LKDANELNSA-N
InChI:
InChI=1S/C21H30O4/c1-13-7-10-19(3)20(25,12-22)8-4-9-21(19)17-14(11-18(13,21)2)15(23)5-6-16(17)24/h5-6,13,22-25H,4,7-12H2,1-3H3/t13-,18+,19+,20-,21+/m0/s1
Calculated Properties
ALogP:
3.241 lipophilicity
TPSA:
80.92 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
4
Rotatable Bonds:
1
Ring Count:
4
(1 aromatic)
Chiral Centers:
5
Fsp³:
0.7143 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001471
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Eremophilane 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 |
|---|---|---|---|---|
| Anti-inflammatory | IC50 | NF-κB in HEK-293T cells | 8.6 μM | 10.1016/s1875-5364(22)60161-4 Chinese Journal of Natural Medicines |