SCS-C006669
lobosteroid E
Pathway: Terpenoids
Superclass: Steroids
Class: Cholestane steroids
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
Lobophytum sp.
(soft coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Alcyoniidae
Genus
Lobophytum
Species
NA
South China Sea
DOI:
10.3390/md21080457
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
412.7 Da
Threshold ≤ 500
ALogP
6.88
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C28H44O2
Molecular Weight:
412.6580 Da
SMILES:
CC(C)C(C)CC(=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
InChIKey:
KOKUVTMDFVLACW-ZDDVHXAPSA-N
InChI:
InChI=1S/C28H44O2/c1-17(2)18(3)15-26(30)19(4)23-9-10-24-22-8-7-20-16-21(29)11-13-27(20,5)25(22)12-14-28(23,24)6/h11,13,17-20,22-25H,7-10,12,14-16H2,1-6H3/t18?,19-,20-,22-,23+,24-,25-,27-,28+/m0/s1
Calculated Properties
ALogP:
6.878 lipophilicity
TPSA:
34.14 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
2
Rotatable Bonds:
5
Ring Count:
4
(0 aromatic)
Chiral Centers:
9
Fsp³:
0.8571 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006669
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Steroids
NPClassifier Class:
Cholestane steroids
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 |
|---|---|---|---|---|
| Antibacterial | IC90 | Streptococcus parauberis FP KSP28, Phoyobacterium damselae FP2244, Streptococcus parauberis SPOF3K | — Structured numeric value is not available in this record; see the primary reference. | 10.3390/md21080457 Marine Drugs |