SCS-C006614

biofloranate F

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Cadinane sesquiterpenoids

Chemical Structure

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Download: SDF SMILES

Source Information

Lemnalia bournei (NA)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Nephtheidae Genus Lemnalia Species Lemnalia bournei

South China Sea · 7 m

DOI: 10.3390/md22040157 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

304.5 Da

Threshold ≤ 500

ALogP

4.68

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H32O2

Molecular Weight:

304.4740 Da

SMILES:

CC1=C[C@H]2[C@H]([C@H](C)CC/C=C(\C)C=O)CC[C@@](C)(O)[C@H]2CC1

InChIKey:

                        ZYUSHEQINFMALL-CNTOLZSESA-N
                        
                    

InChI:

InChI=1S/C20H32O2/c1-14-8-9-19-18(12-14)17(10-11-20(19,4)22)16(3)7-5-6-15(2)13-21/h6,12-13,16-19,22H,5,7-11H2,1-4H3/b15-6+/t16-,17+,18+,19+,20-/m1/s1

Calculated Properties

ALogP:

4.681 lipophilicity

TPSA:

37.30 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.7500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006614

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Cadinane sesquiterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

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	<= 64.0 μg/mL	10.3390/md22040157 Marine Drugs
Antibacterial	MIC	Bacillus subtilis	<= 64.0 μg/mL	10.3390/md22040157 Marine Drugs
Antitumor	—	HepG2 cancer cell lines	these compounds did not exhibit noticeable cytotoxicities on A549, Hela, and HepG2 cancer cell lines, at 20 μM	10.3390/md22040157 Marine Drugs

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