SCS-C005360

caulerprenylol A

Pathway: Terpenoids

Chemical Structure

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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

3.87

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:

Cc1ccc(C)c(/C=C/C(C)(C)O)c1/C=C/C(C)(C)O

InChIKey:

                        HMHFCIOLAIQIJJ-WGDLNXRISA-N
                        
                    

InChI:

InChI=1S/C18H26O2/c1-13-7-8-14(2)16(10-12-18(5,6)20)15(13)9-11-17(3,4)19/h7-12,19-20H,1-6H3/b11-9+,12-10+

Calculated Properties

ALogP:

3.872 lipophilicity

TPSA:

40.46 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.4444 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005360

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD23645

Biological Activity Data

No bioactivity data available for this compound.

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