SCS-C001211

spongiamine B

Pathway: Fatty acids Superclass: Sphingolipids Class: Ceramides

Chemical Structure

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Source Information

Spongia sp. (marine sponge)

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

Weizhou Island

DOI: 10.3390/md21020063 · Chemical Journal of Chinese Universities

Drug-likeness (Lipinski Ro5)

Molecular Weight

652.1 Da

Threshold ≤ 500

ALogP

11.26

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:

C41H81NO4

Molecular Weight:

652.1020 Da

SMILES:

CCCCCCCCCCCCCCCC/C=C\[C@@H](O)C(CO)NC(=O)[C@@H](O)CCCCCCCCCCCCCCCCCC

InChIKey:

                        PTHMMWYZTNCEEC-BTNPUMMGSA-N
                        
                    

InChI:

InChI=1S/C41H81NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(44)38(37-43)42-41(46)40(45)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,35,38-40,43-45H,3-32,34,36-37H2,1-2H3,(H,42,46)/b35-33-/t38?,39-,40+/m1/s1

Calculated Properties

ALogP:

11.264 lipophilicity

TPSA:

89.79 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

0 (0 aromatic)

Chiral Centers:

Fsp³:

0.9268 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001211

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

Biological Activity Data

No bioactivity data available for this compound.

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