SCS-C006597
(2E,7E)-4,11-dihydroxy-1,12-oxidocembra-2,7,15-triene
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 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/ijms24031979
· International Journal of Molecular Sciences
Drug-likeness (Lipinski Ro5)
Molecular Weight
320.5 Da
Threshold ≤ 500
ALogP
4.06
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:
C20H32O3
Molecular Weight:
320.4730 Da
SMILES:
C=C(C)[C@@]12/C=C/[C@@](C)(O)CC/C=C(\C)CC[C@H](O)[C@@](C)(CC1)O2
InChIKey:
GKKIRYOQYMPRIT-XZCYRTPBSA-N
InChI:
InChI=1S/C20H32O3/c1-15(2)20-13-11-18(4,22)10-6-7-16(3)8-9-17(21)19(5,23-20)12-14-20/h7,11,13,17,21-22H,1,6,8-10,12,14H2,2-5H3/b13-11+,16-7+/t17-,18-,19+,20+/m0/s1
Calculated Properties
ALogP:
4.059 lipophilicity
TPSA:
49.69 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
3
Rotatable Bonds:
1
Ring Count:
2
(0 aromatic)
Chiral Centers:
4
Fsp³:
0.7000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006597
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 | TNF-α | — Structured numeric value is not available in this record; see the primary reference. | 10.3390/ijms24031979 International Journal of Molecular Sciences |