SCS-C005254

sarcoehrendin G

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

410.5 Da

Threshold ≤ 500

ALogP

2.79

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C22H34O7

Molecular Weight:

410.5070 Da

SMILES:

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

InChIKey:

                        MBXXYWAZPLLEGI-UCMMBFTCSA-N
                        
                    

InChI:

InChI=1S/C22H34O7/c1-3-16(24)10-11-17(25)12-13-19-18(8-6-4-5-7-9-22(27)28)20(26)14-21(19)29-15(2)23/h4,6,12-13,17-21,25-26H,3,5,7-11,14H2,1-2H3,(H,27,28)/b6-4-,13-12+/t17-,18+,19+,20-,21+/m0/s1

Calculated Properties

ALogP:

2.793 lipophilicity

TPSA:

121.13 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.6818 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005254

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: CMNPD25533

Biological Activity Data

No bioactivity data available for this compound.

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