SCS-C001859
Biofloranate D
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Serrulatane and Biflorane 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
Lemnalia sp.
(soft coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Nephtheidae
Genus
Lemnalia
Species
NA
Xisha Islands
· -10 m
DOI:
10.3390/md19060294
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
290.5 Da
Threshold ≤ 500
ALogP
5.36
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
1
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C20H34O
Molecular Weight:
290.4800 Da
SMILES:
CC1=C[C@H]2[C@H]([C@H](C)CCCC(C)CO)CC=C(C)[C@H]2CC1
InChIKey:
FPNMYQYCHZEOCS-SSLTWDDKSA-N
InChI:
InChI=1S/C20H34O/c1-14-8-10-18-17(4)9-11-19(20(18)12-14)16(3)7-5-6-15(2)13-21/h9,12,15-16,18-21H,5-8,10-11,13H2,1-4H3/t15?,16-,18-,19+,20-/m1/s1
Calculated Properties
ALogP:
5.360 lipophilicity
TPSA:
20.23 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
1
Rotatable Bonds:
6
Ring Count:
2
(0 aromatic)
Chiral Centers:
5
Fsp³:
0.8000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001859
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Serrulatane and Biflorane 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 |
|---|---|---|---|---|
| Antibacterial | MIC | Staphylococcus aureus | 4.0–64.0 μg/mL | 10.3390/md19060294 Marine Drugs |