SCS-C005247

sarcoehrendin E

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

424.5 Da

Threshold ≤ 500

ALogP

2.88

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C23H36O7

Molecular Weight:

424.5340 Da

SMILES:

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

InChIKey:

                        VIGLUEOSPLBVCN-NNRUNGOESA-N
                        
                    

InChI:

InChI=1S/C23H36O7/c1-4-17(25)11-12-18(26)13-14-20-19(21(27)15-22(20)30-16(2)24)9-7-5-6-8-10-23(28)29-3/h5,7,13-14,18-22,26-27H,4,6,8-12,15H2,1-3H3/b7-5-,14-13+/t18-,19+,20+,21-,22+/m0/s1

Calculated Properties

ALogP:

2.881 lipophilicity

TPSA:

110.13 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.6957 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005247

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: CMNPD25531

Biological Activity Data

No bioactivity data available for this compound.

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