SCS-C003091

humesamide

Pathway: Fatty acids Superclass: Sphingolipids Class: Ceramides

Chemical Structure

Loading 3D structure...

3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

Source Information

Cladiella humesi (NA)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Cladiellidae Genus Cladiella Species Cladiella humesi

Hainan Island

DOI: 10.1007/s10600-010-9590-9 · Chinese Chemical Letters

Drug-likeness (Lipinski Ro5)

Molecular Weight

578.0 Da

Threshold ≤ 500

ALogP

10.51

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:

C37H71NO3

Molecular Weight:

577.9790 Da

SMILES:

CCCCCCCCC/C=C/CC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCC

InChIKey:

                        OHKAKXZUCIPNDG-CUCSTAJMSA-N
                        
                    

InChI:

InChI=1S/C37H71NO3/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-37(41)38-35(34-39)36(40)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h22,24,30,32,35-36,39-40H,3-21,23,25-29,31,33-34H2,1-2H3,(H,38,41)/b24-22+,32-30+

Calculated Properties

ALogP:

10.509 lipophilicity

TPSA:

69.56 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

0 (0 aromatic)

Chiral Centers:

Fsp³:

0.8649 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003091

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: CMNPD11326

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds