SCS-C000963
sarcomililatin A
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Cembrane 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
Sarcophyton mililatensis
(soft coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Alcyoniidae
Genus
Sarcophyton
Species
Sarcophyton mililatensis
South China Sea
DOI:
10.1016/j.apsb.2018.06.004
· Acta Pharmaceutica Sinica B
Drug-likeness (Lipinski Ro5)
Molecular Weight
0.0 Da
Threshold ≤ 500
ALogP
4.10
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Insufficient data for complete Ro5 evaluation
Chemical Properties
Molecular Formula:
C20H28O5
Molecular Weight:
N/A
SMILES:
CC1=C2CC[C@@]3(C)O[C@@H]3CC[C@@](C)(OO)/C=C/C/C(C)=C/[C@@H]2OC1=O
InChIKey:
XCPZVIVLBYIURX-MFBGHVFWSA-N
InChI:
InChI=1S/C20H28O5/c1-13-6-5-9-19(3,25-22)10-8-17-20(4,24-17)11-7-15-14(2)18(21)23-16(15)12-13/h5,9,12,16-17,22H,6-8,10-11H2,1-4H3/b9-5+,13-12+/t16-,17+,19-,20+/m0/s1
Calculated Properties
ALogP:
4.101 lipophilicity
TPSA:
68.29 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
5
Rotatable Bonds:
1
Ring Count:
3
(0 aromatic)
Chiral Centers:
4
Fsp³:
0.6500 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000963
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 |
|---|---|---|---|---|
| Anti-inflammatory | — | NF-κB | 35.2 ± 12.4 μM | 10.1016/j.apsb.2018.06.004 Acta Pharmaceutica Sinica B |