SCS-C004884

menverin L

Chemical Structure

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Source Information

Menella kanisa (gorgonian coral)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Plexauridae Genus Menella Species Menella kanisa

South China Sea

DOI: 10.1002/hlca.201400301 · Helvetica Chimica Acta

Drug-likeness (Lipinski Ro5)

Molecular Weight

260.3 Da

Threshold ≤ 500

ALogP

2.01

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H16O4

Molecular Weight:

260.2890 Da

SMILES:

Cc1cc2oc(=O)c(C)c-2cc2c1[C@@H](O)C[C@@]2(C)O

InChIKey:

                        WJFLVAGSQYAIPO-XHDPSFHLSA-N
                        
                    

InChI:

InChI=1S/C15H16O4/c1-7-4-12-9(8(2)14(17)19-12)5-10-13(7)11(16)6-15(10,3)18/h4-5,11,16,18H,6H2,1-3H3/t11-,15+/m0/s1

Calculated Properties

ALogP:

2.006 lipophilicity

TPSA:

70.67 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.4000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004884

NPClassifier Pathway:

N/A

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

No classification

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD26846

Biological Activity Data

No bioactivity data available for this compound.

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