SCS-C006424
Mililatensol 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
· -20 m
DOI:
10.3390/md20090566
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
286.5 Da
Threshold ≤ 500
ALogP
5.49
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
1
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C20H30O
Molecular Weight:
286.4590 Da
SMILES:
CC(C)=C1CC/C2=C/[C@H](O)C/C(C)=C\CC/C(C)=C\[C@H]1C2
InChIKey:
HBLMYZQRUYEGKQ-CXPKPQEKSA-N
InChI:
InChI=1S/C20H30O/c1-14(2)20-9-8-17-12-18(20)10-15(3)6-5-7-16(4)11-19(21)13-17/h7,10,13,18-19,21H,5-6,8-9,11-12H2,1-4H3/b15-10-,16-7-,17-13-/t18-,19+/m0/s1
Calculated Properties
ALogP:
5.487 lipophilicity
TPSA:
20.23 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
1
Rotatable Bonds:
0
Ring Count:
2
(0 aromatic)
Chiral Centers:
2
Fsp³:
0.6000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006424
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 | inhibition rate | LPS-induced TNF-α release | 26.8 % | 10.3390/md20090566 Marine Drugs |
| Other specified activity | binding affinity (in silico molecular docking) | SARS-CoV-2 Mpro | — Structured numeric value is not available in this record; see the primary reference. | 10.3390/md20090566 Marine Drugs |