SCS-C005259

sarcoehrendin B

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

552.7 Da

Threshold ≤ 500

ALogP

4.39

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (MW) — borderline drug-like

Chemical Properties

Molecular Formula:

C29H44O10

Molecular Weight:

552.6610 Da

SMILES:

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

InChIKey:

                        UDXSBDAXYCWEFW-ZIQALQBSSA-N
                        
                    

InChI:

InChI=1S/C29H44O10/c1-7-23(36-19(2)30)14-15-24(37-20(3)31)16-17-26-25(12-10-8-9-11-13-29(34)35-6)27(38-21(4)32)18-28(26)39-22(5)33/h8,10,16-17,23-28H,7,9,11-15,18H2,1-6H3/b10-8-,17-16+/t23?,24-,25+,26+,27-,28+/m0/s1

Calculated Properties

ALogP:

4.385 lipophilicity

TPSA:

131.50 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.6897 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005259

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: CMNPD25528

Biological Activity Data

No bioactivity data available for this compound.

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