SCS-C002838

Menellin A

Chemical Structure

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Source Information

Menella sp. (Gorgonian)

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

Hainan Island

DOI: 10.1248/cpb.58.1391 · Chemical and Pharmaceutical Bulletin

Drug-likeness (Lipinski Ro5)

Molecular Weight

274.2 Da

Threshold ≤ 500

ALogP

-1.28

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C11H14O8

Molecular Weight:

274.2250 Da

SMILES:

COC(=O)C1=C[C@@H](OC)[C@@](O)(C(=O)OC)[C@@H]1C(=O)O

InChIKey:

                        DMPZFOCHAWJRMB-BUYFANAVSA-N
                        
                    

InChI:

InChI=1S/C11H14O8/c1-17-6-4-5(9(14)18-2)7(8(12)13)11(6,16)10(15)19-3/h4,6-7,16H,1-3H3,(H,12,13)/t6-,7+,11+/m1/s1

Calculated Properties

ALogP:

-1.281 lipophilicity

TPSA:

119.36 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.5455 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002838

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: CMNPD20334

Biological Activity Data

No bioactivity data available for this compound.

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