SCS-C005258

sarcoehrendin A

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

510.6 Da

Threshold ≤ 500

ALogP

3.81

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (MW) — borderline drug-like

Chemical Properties

Molecular Formula:

C27H42O9

Molecular Weight:

510.6240 Da

SMILES:

CCC(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)OC(C)=O

InChIKey:

                        IRWUSEQYOHQTHP-KHBMTRKYSA-N
                        
                    

InChI:

InChI=1S/C27H42O9/c1-6-21(34-18(2)28)13-14-22(35-19(3)29)15-16-24-23(25(31)17-26(24)36-20(4)30)11-9-7-8-10-12-27(32)33-5/h7,9,15-16,21-26,31H,6,8,10-14,17H2,1-5H3/b9-7-,16-15+/t21?,22-,23+,24+,25-,26+/m0/s1

Calculated Properties

ALogP:

3.814 lipophilicity

TPSA:

125.43 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.7037 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005258

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: CMNPD25527

Biological Activity Data

No bioactivity data available for this compound.

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