SCS-C006303

ent-laurenisol

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Laurane sesquiterpenoids

Chemical Structure

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Source Information

Clavularia viridis (soft coral)

Original source name: Clavularia viridis | Lemnalia flava

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Clavulariidae Genus Clavularia Species Clavularia viridis

South China Sea · -15 to -20 m

DOI: 10.3762/bjoc.15.64 · Beilstein Journal of Organic Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

295.2 Da

Threshold ≤ 500

ALogP

4.67

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H19BrO

Molecular Weight:

295.2200 Da

SMILES:

Cc1ccc([C@@]2(C)CC/C(=C/Br)[C@H]2C)c(O)c1

InChIKey:

                        NMLVDTALIABULP-CXFBHLDASA-N
                        
                    

InChI:

InChI=1S/C15H19BrO/c1-10-4-5-13(14(17)8-10)15(3)7-6-12(9-16)11(15)2/h4-5,8-9,11,17H,6-7H2,1-3H3/b12-9-/t11-,15+/m1/s1

Calculated Properties

ALogP:

4.667 lipophilicity

TPSA:

20.23 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.4667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006303

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Laurane 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
Enzyme inhibition	activity	PTP1B	compound 3 was inactive against PTP1B enzyme	10.3762/bjoc.15.64 Beilstein Journal of Organic Chemistry

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