SCS-C004535

sclerotiotide L

Pathway: Amino acids and Peptides Superclass: Oligopeptides Class: Cyclic peptides

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

Aspergillus violaceofuscus (NA)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Aspergillus Species Aspergillus violaceofuscus

South China Sea

DOI: 10.3389/fchem.2018.00226 · Frontiers in Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

480.6 Da

Threshold ≤ 500

ALogP

0.22

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C24H40N4O6

Molecular Weight:

480.6060 Da

SMILES:

COC(/C=C/C=C/C(=O)N[C@H]1CCCNC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O)C(C)O

InChIKey:

                        RMXAQEHTFWVRNV-QPEMMFCMSA-N
                        
                    

InChI:

InChI=1S/C24H40N4O6/c1-15(2)21-24(33)27(5)16(3)22(31)25-14-10-11-18(23(32)28(21)6)26-20(30)13-9-8-12-19(34-7)17(4)29/h8-9,12-13,15-19,21,29H,10-11,14H2,1-7H3,(H,25,31)(H,26,30)/b12-8+,13-9+/t16-,17?,18-,19?,21-/m0/s1

Calculated Properties

ALogP:

0.219 lipophilicity

TPSA:

128.28 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.6667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004535

NPClassifier Pathway:

Amino acids and Peptides

NPClassifier Superclass:

Oligopeptides

NPClassifier Class:

Cyclic peptides

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD30416

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds