SCS-C001375
Diacarperoxide J
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Cyclophytane 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
Diacarnus megaspinorhabdosa
(NA)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Poecilosclerida
Family
Podospongiidae
Genus
Diacarnus
Species
Diacarnus megaspinorhabdosa
Yongxing Island
DOI:
10.3390/md12084399
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
354.5 Da
Threshold ≤ 500
ALogP
3.94
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C20H34O5
Molecular Weight:
354.4870 Da
SMILES:
C=C1CCCC(C)(C)[C@]1(O)CC[C@]1(C)CC[C@H]([C@@H](C)C(=O)OC)OO1
InChIKey:
OHYYIYQJXHASNH-YKCBXCCJSA-N
InChI:
InChI=1S/C20H34O5/c1-14-8-7-10-18(3,4)20(14,22)13-12-19(5)11-9-16(24-25-19)15(2)17(21)23-6/h15-16,22H,1,7-13H2,2-6H3/t15-,16-,19+,20+/m1/s1
Calculated Properties
ALogP:
3.942 lipophilicity
TPSA:
64.99 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
5
Rotatable Bonds:
5
Ring Count:
2
(0 aromatic)
Chiral Centers:
4
Fsp³:
0.8500 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001375
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Cyclophytane 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 |
|---|---|---|---|---|
| Antiparasitic | — | Plasmodium falciparum W2 | 1.8 μM | 10.3390/md12084399 Marine Drugs |
| Antiparasitic | — | D6 | 1.6 μM | 10.3390/md12084399 Marine Drugs |