SCS-C000936
8-n-butyryl-litophynol A
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Eunicellane 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
Cladiella krempfi
(soft coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Cladiellidae
Genus
Cladiella
Species
Cladiella krempfi
Weizhou Island
DOI:
10.1016/j.fitote.2018.10.012
· Fitoterapia
Drug-likeness (Lipinski Ro5)
Molecular Weight
0.0 Da
Threshold ≤ 500
ALogP
5.13
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
6
Threshold ≤ 10
Insufficient data for complete Ro5 evaluation
Chemical Properties
Molecular Formula:
C28H44O6
Molecular Weight:
N/A
SMILES:
C=C1CC[C@H](C(C)C)[C@@H]2[C@H]1[C@@H]1O[C@@H]2[C@](C)(OC(=O)CCC)CC[C@H](O)C(=C)[C@H]1OC(=O)CCC
InChIKey:
PEVVCFMGFZIYKJ-LTKSTCJQSA-N
InChI:
InChI=1S/C28H44O6/c1-8-10-21(30)32-25-18(6)20(29)14-15-28(7,34-22(31)11-9-2)27-24-19(16(3)4)13-12-17(5)23(24)26(25)33-27/h16,19-20,23-27,29H,5-6,8-15H2,1-4,7H3/t19-,20+,23+,24-,25-,26+,27+,28-/m1/s1
Calculated Properties
ALogP:
5.133 lipophilicity
TPSA:
82.06 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
6
Rotatable Bonds:
7
Ring Count:
3
(0 aromatic)
Chiral Centers:
8
Fsp³:
0.7857 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000936
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Eunicellane 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 | — | TNF-α | 15.8 μM | 10.1016/j.fitote.2018.10.012 Fitoterapia |