SCS-C005589

spongiamine B

Pathway: Fatty acids Superclass: Sphingolipids Class: Ceramides

Chemical Structure

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Download: SDF SMILES

Source Information

Spongia sp. (marine sponge)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Dictyoceratida Family Spongiidae Genus Spongia Species NA

Guangdong coast

DOI: 10.1039/b502792f · Natural Product Reports

Drug-likeness (Lipinski Ro5)

Molecular Weight

680.2 Da

Threshold ≤ 500

ALogP

12.04

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

2 violations (MW, ALogP) — not drug-like by Ro5

Chemical Properties

Molecular Formula:

C43H85NO4

Molecular Weight:

680.1560 Da

SMILES:

CCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCC

InChIKey:

                        CTCZAMLWOZHPSW-MHAUTQJVSA-N
                        
                    

InChI:

InChI=1S/C43H85NO4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-42(47)43(48)44-40(39-45)41(46)37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h35,37,40-42,45-47H,3-34,36,38-39H2,1-2H3,(H,44,48)/b37-35+

Calculated Properties

ALogP:

12.045 lipophilicity

TPSA:

89.79 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

0 (0 aromatic)

Chiral Centers:

Fsp³:

0.9302 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005589

NPClassifier Pathway:

Fatty acids

NPClassifier Superclass:

Sphingolipids

NPClassifier Class:

Ceramides

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD14057

Biological Activity Data

No bioactivity data available for this compound.

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