SCS-C005251

sarcoehrendin F

Pathway: Fatty acids Superclass: Eicosanoids Class: Prostaglandins

Chemical Structure

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Source Information

Sarcophyton ehrenbergi (soft coral)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Alcyoniidae Genus Sarcophyton Species Sarcophyton ehrenbergi

Shenzhen

DOI: 10.1021/np500394d · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

466.6 Da

Threshold ≤ 500

ALogP

3.45

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C25H38O8

Molecular Weight:

466.5710 Da

SMILES:

CCC(=O)CC[C@@H](/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OC)[C@@H](O)C[C@H]1OC(C)=O)OC(C)=O

InChIKey:

                        RIGNIEQLKLSKOL-RLOFWGIPSA-N
                        
                    

InChI:

InChI=1S/C25H38O8/c1-5-19(28)12-13-20(32-17(2)26)14-15-22-21(23(29)16-24(22)33-18(3)27)10-8-6-7-9-11-25(30)31-4/h6,8,14-15,20-24,29H,5,7,9-13,16H2,1-4H3/b8-6-,15-14+/t20-,21+,22+,23-,24+/m0/s1

Calculated Properties

ALogP:

3.452 lipophilicity

TPSA:

116.20 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.6800 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005251

NPClassifier Pathway:

Fatty acids

NPClassifier Superclass:

Eicosanoids

NPClassifier Class:

Prostaglandins

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD25532

Biological Activity Data

No bioactivity data available for this compound.

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