SCS-C004918

trienomycin I

Pathway: Polyketides Superclass: Macrolides Class: Ansa macrolides

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

Ochrobactrum sp. (NA)

Kingdom Pseudomonadati Phylum Pseudomonadota Class Alphaproteobacteria Order Hyphomicrobiales Family Brucellaceae Genus Ochrobactrum Species NA

South China Sea

DOI: 10.3390/md16080282 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

483.6 Da

Threshold ≤ 500

ALogP

4.62

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C28H37NO6

Molecular Weight:

483.6050 Da

SMILES:

CO[C@H]1/C=C/C=C/C=C/C[C@H](OC(C)=O)[C@H](C)[C@@H](O)/C(C)=C\CCc2cc(O)cc(c2)NC(=O)C1

InChIKey:

                        ZDMGJRKPKOPHRY-DLQUQATOSA-N
                        
                    

InChI:

InChI=1S/C28H37NO6/c1-19-11-10-12-22-15-23(17-24(31)16-22)29-27(32)18-25(34-4)13-8-6-5-7-9-14-26(35-21(3)30)20(2)28(19)33/h5-9,11,13,15-17,20,25-26,28,31,33H,10,12,14,18H2,1-4H3,(H,29,32)/b6-5+,9-7+,13-8+,19-11-/t20-,25-,26-,28-/m0/s1

Calculated Properties

ALogP:

4.616 lipophilicity

TPSA:

105.09 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.4286 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004918

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Macrolides

NPClassifier Class:

Ansa macrolides

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD29999

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds