SCS-C006307

cupalaurenol

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Cuparane sesquiterpenoids | Cyclolaurane sesquiterpenoids

Chemical Structure

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Download: SDF SMILES

Source Information

Clavularia viridis (soft coral)

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

4.71

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:

Cc1cc(Br)c([C@]2(C)CC=CC2(C)C)cc1O

InChIKey:

                        XLEYZFIMXAGEKY-HNNXBMFYSA-N
                        
                    

InChI:

InChI=1S/C15H19BrO/c1-10-8-12(16)11(9-13(10)17)15(4)7-5-6-14(15,2)3/h5-6,8-9,17H,7H2,1-4H3/t15-/m0/s1

Calculated Properties

ALogP:

4.707 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-C006307

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Cuparane sesquiterpenoids Cyclolaurane sesquiterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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