SCS-C000756
Junceellonoid D
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Briarane diterpenoids
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
Junceella fragilis
(sea whip gorgonian coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Scleralcyonacea
Family
Ellisellidae
Genus
Junceella
Species
Junceella fragilis
South China Sea
DOI:
10.3390/md9122773
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
498.9 Da
Threshold ≤ 500
ALogP
1.42
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
9
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C24H31ClO9
Molecular Weight:
498.9000 Da
SMILES:
C=C1CC[C@H](OC(C)=O)[C@@]2(C)[C@H]1[C@@H](OC(C)=O)[C@@]13O[C@H](C(=C)[C@H](Cl)[C@H]1OC(=O)[C@@H]3C)[C@@H](O)[C@@H]2O
InChIKey:
GVRHDMLVJZRFJT-MJMOLNCISA-N
InChI:
InChI=1S/C24H31ClO9/c1-9-7-8-14(31-12(4)26)23(6)15(9)20(32-13(5)27)24-11(3)22(30)33-21(24)16(25)10(2)18(34-24)17(28)19(23)29/h11,14-21,28-29H,1-2,7-8H2,3-6H3/t11-,14-,15+,16-,17+,18+,19-,20+,21+,23-,24+/m0/s1
Calculated Properties
ALogP:
1.420 lipophilicity
TPSA:
128.59 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
9
Rotatable Bonds:
2
Ring Count:
4
(0 aromatic)
Chiral Centers:
11
Fsp³:
0.7083 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000756
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Briarane 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 | — | human breast carcinoma MDA-MB-231 and MCF-7 cells | 100.0 μM | 10.3390/md9122773 Marine Drugs |