SCS-C005354

caulerprenylol B

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Bisabolane sesquiterpenoids

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.

Download: SDF SMILES

Source Information

Caulerpa racemosa (NA)

Kingdom Viridiplantae Phylum Chlorophyta Class Ulvophyceae Order Bryopsidales Family Caulerpaceae Genus Caulerpa Species Caulerpa racemosa

Zhanjiang

DOI: 10.1016/j.bmcl.2013.03.038 · Bioorganic & Medicinal Chemistry Letters

Drug-likeness (Lipinski Ro5)

Molecular Weight

274.4 Da

Threshold ≤ 500

ALogP

3.79

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C18H26O2

Molecular Weight:

274.4000 Da

SMILES:

CC(C)=C[C@H]1c2c(C)ccc(C)c2[C@@H](O)[C@@H]1C(C)(C)O

InChIKey:

                        JAAABDADPJRGCF-IAOVAPTHSA-N
                        
                    

InChI:

InChI=1S/C18H26O2/c1-10(2)9-13-14-11(3)7-8-12(4)15(14)17(19)16(13)18(5,6)20/h7-9,13,16-17,19-20H,1-6H3/t13-,16+,17+/m0/s1

Calculated Properties

ALogP:

3.787 lipophilicity

TPSA:

40.46 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.5556 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005354

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Bisabolane sesquiterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD23646

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds