SCS-C006555
sarcocrassolin E
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Cembrane 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
Sarcophyton crassocaule
(NA)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Alcyoniidae
Genus
Sarcophyton
Species
Sarcophyton crassocaule
South China Sea
· -20 m
DOI:
10.3390/md21120645
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
322.5 Da
Threshold ≤ 500
ALogP
3.83
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C20H34O3
Molecular Weight:
322.4890 Da
SMILES:
CC(C)/C1=C/[C@H]2[C@@H](CC[C@]2(C)O)[C@@](C)(O)CC[C@@H]2O[C@]2(C)CC1
InChIKey:
NJYRLNHXHWGFKG-XKXYRSGXSA-N
InChI:
InChI=1S/C20H34O3/c1-13(2)14-6-11-20(5)17(23-20)8-10-18(3,21)15-7-9-19(4,22)16(15)12-14/h12-13,15-17,21-22H,6-11H2,1-5H3/b14-12+/t15-,16+,17+,18+,19+,20-/m1/s1
Calculated Properties
ALogP:
3.829 lipophilicity
TPSA:
52.99 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
3
Rotatable Bonds:
1
Ring Count:
3
(0 aromatic)
Chiral Centers:
6
Fsp³:
0.9000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006555
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Cembrane 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 | — | SGC-7901; K562; BEL-7402; HeLa; A549 cell lines | none of these compounds displayed obvious cytotoxic activity at a concentration of 20.0 μg/mL | 10.3390/md21120645 Marine Drugs |
| Anti-inflammatory | IC50 | NO release in LPS-stimulated RAW264.7 cells | 89.2–96.8 μM | 10.3390/md21120645 Marine Drugs |