SCS-C008370
humilisin F
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Thujopsane 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
Sinularia humilis
(NA)
Original source name: Sinularia humilis | S. humilis
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Sinulariidae
Genus
Sinularia
Species
Sinularia humilis
South China Sea
DOI:
10.1021/acs.joc.0c02742
· The Journal of Organic Chemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
282.4 Da
Threshold ≤ 500
ALogP
4.41
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:
C17H30O3
Molecular Weight:
282.4240 Da
SMILES:
CC1CCC2OC2(C)CC2(C1)C(C)(C)CCC2(C)OO
InChIKey:
LEMNFXVGZVXXHK-UHFFFAOYSA-N
InChI:
InChI=1S/C17H30O3/c1-12-6-7-13-15(4,19-13)11-17(10-12)14(2,3)8-9-16(17,5)20-18/h12-13,18H,6-11H2,1-5H3
Calculated Properties
ALogP:
4.409 lipophilicity
TPSA:
41.99 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
3
Rotatable Bonds:
1
Ring Count:
3
(0 aromatic)
Chiral Centers:
5
Fsp³:
1.0000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C008370
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Thujopsane 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 | inhibition of inflammation | lipopolysaccharide (LPS)-stimulated BV-2 microglia cells | — Structured numeric value is not available in this record; see the primary reference. | 10.1021/acs.joc.0c02742 The Journal of Organic Chemistry |