SCS-C001858
Biofloranate C
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
332.5 Da
Threshold ≤ 500
ALogP
4.43
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C21H32O3
Molecular Weight:
332.4840 Da
SMILES:
COC(=O)/C(=C/CC[C@@H](C)[C@@H]1CC=C(C)[C@H]2CCC(C)=C[C@@H]12)CO
InChIKey:
NTLBBZXOEHYNRG-COFSMMGYSA-N
InChI:
InChI=1S/C21H32O3/c1-14-8-10-18-16(3)9-11-19(20(18)12-14)15(2)6-5-7-17(13-22)21(23)24-4/h7,9,12,15,18-20,22H,5-6,8,10-11,13H2,1-4H3/b17-7+/t15-,18-,19+,20-/m1/s1
Calculated Properties
ALogP:
4.433 lipophilicity
TPSA:
46.53 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
3
Rotatable Bonds:
6
Ring Count:
2
(0 aromatic)
Chiral Centers:
4
Fsp³:
0.6667 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001858
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 |