SCS-C006306

clalaurenol B

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Laurane sesquiterpenoids

Chemical Structure

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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

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

374.1 Da

Threshold ≤ 500

ALogP

5.43

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C15H18Br2O

Molecular Weight:

374.1160 Da

SMILES:

Cc1cc(O)c([C@@]2(C)CC/C(=C/Br)[C@H]2C)cc1Br

InChIKey:

                        DVSNCQPMSPUOAI-JHNDZKRISA-N
                        
                    

InChI:

InChI=1S/C15H18Br2O/c1-9-6-14(18)12(7-13(9)17)15(3)5-4-11(8-16)10(15)2/h6-8,10,18H,4-5H2,1-3H3/b11-8-/t10-,15+/m1/s1

Calculated Properties

ALogP:

5.429 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-C006306

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	IC50	PTP1B	15.6 μM	10.3762/bjoc.15.64 Beilstein Journal of Organic Chemistry
Anti-inflammatory	IC50	NF-κB	7.3 μM	10.3762/bjoc.15.64 Beilstein Journal of Organic Chemistry

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