SCS-C005281

1962A

Pathway: Amino acids and Peptides | Polyketides Superclass: Oligopeptides Class: Cyclic peptides | Depsipeptides

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

unidentified fungus (NA)

Kingdom Fungi Phylum NA Class NA Order NA Family NA Genus NA Species NA

Hong Kong

DOI: 10.1021/np0605891 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

619.7 Da

Threshold ≤ 500

ALogP

0.44

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

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

Chemical Properties

Molecular Formula:

C30H45N5O9

Molecular Weight:

619.7160 Da

SMILES:

CC(C)C[C@@H]1OC(=O)[C@@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc2ccc(OO)cc2)NC(=O)[C@H](C(C)C)NC(=O)CNC1=O

InChIKey:

                        LWDFXJHGCQWXKV-LNEBKTTKSA-N
                        
                    

InChI:

InChI=1S/C30H45N5O9/c1-16(2)11-22-30(41)43-23(12-17(3)4)28(39)32-15-25(37)35-26(18(5)6)29(40)34-21(27(38)31-14-24(36)33-22)13-19-7-9-20(44-42)10-8-19/h7-10,16-18,21-23,26,42H,11-15H2,1-6H3,(H,31,38)(H,32,39)(H,33,36)(H,34,40)(H,35,37)/t21-,22+,23-,26-/m0/s1

Calculated Properties

ALogP:

0.441 lipophilicity

TPSA:

201.26 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.6000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005281

NPClassifier Pathway:

Amino acids and Peptides Polyketides

NPClassifier Superclass:

Oligopeptides

NPClassifier Class:

Cyclic peptides Depsipeptides

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD16699

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds