SCS-C000105
dactylospene F
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Halimane diterpenoids
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
Sarcotragus sp.
(NA)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Dictyoceratida
Family
Irciniidae
Genus
Sarcotragus
Species
NA
Xisha Islands
DOI:
10.1021/acs.jnatprod.2c00937
· Journal of Natural Products
Drug-likeness (Lipinski Ro5)
Molecular Weight
370.6 Da
Threshold ≤ 500
ALogP
6.78
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C25H38O2
Molecular Weight:
370.5770 Da
SMILES:
CC(C)=CCC[C@@]1(C)CCC=C2[C@@H]1CC[C@H](C)[C@]2(C)CCC1=CC(=O)OC1
InChIKey:
WQKIRAJIGLAPJT-VBCPDFOISA-N
InChI:
InChI=1S/C25H38O2/c1-18(2)8-6-13-24(4)14-7-9-22-21(24)11-10-19(3)25(22,5)15-12-20-16-23(26)27-17-20/h8-9,16,19,21H,6-7,10-15,17H2,1-5H3/t19-,21-,24-,25-/m0/s1
Calculated Properties
ALogP:
6.775 lipophilicity
TPSA:
26.30 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
2
Rotatable Bonds:
6
Ring Count:
3
(0 aromatic)
Chiral Centers:
4
Fsp³:
0.7200 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000105
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Halimane diterpenoids
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 | K562, ASPC-1, MDA-MB-231, H69AR, L-02 | > 30.0 μM | 10.1021/acs.jnatprod.2c00937 Journal of Natural Products |