SCS-C007406

kongjuemycin B1

Pathway: Alkaloids | Amino acids and Peptides | Polyketides

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

Pseudonocardia kongjuensis SCSIO 11457 (NA)

Original source name: Pseudonocardia kongjuensis SCSIO 11457 (isolated from coral Galaxea fascicularis)

Kingdom Bacillati Phylum Actinomycetota Class Actinomycetes Order Pseudonocardiales Family Pseudonocardiaceae Genus Pseudonocardia Species Pseudonocardia kongjuensis

Offshore Hainan Island · 3-5 m · 18°13′N, 109°28′E

DOI: 10.1021/acs.orglett.2c01089 · Organic Letters

Drug-likeness (Lipinski Ro5)

Molecular Weight

536.7 Da

Threshold ≤ 500

ALogP

2.05

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (MW) — borderline drug-like

Chemical Properties

Molecular Formula:

C28H44N2O8

Molecular Weight:

536.6660 Da

SMILES:

CCCCCCCCCC[C@@H]1/C=C\[C@H](O)[C@H](O)C(=O)C2=C(C)N(CCC(=O)NCCC(=O)O1)[C@@](C)(O)C2=O

InChIKey:

                        HHXSISJANACKID-UTISEHAYSA-N
                        
                    

InChI:

InChI=1S/C28H44N2O8/c1-4-5-6-7-8-9-10-11-12-20-13-14-21(31)25(34)26(35)24-19(2)30(28(3,37)27(24)36)18-16-22(32)29-17-15-23(33)38-20/h13-14,20-21,25,31,34,37H,4-12,15-18H2,1-3H3,(H,29,32)/b14-13-/t20-,21+,25+,28+/m1/s1

Calculated Properties

ALogP:

2.053 lipophilicity

TPSA:

153.47 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.7143 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007406

NPClassifier Pathway:

Alkaloids Amino acids and Peptides Polyketides

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

Activity values are displayed only when a quantitative or clearly reported result is available. Tested organisms, cell lines and molecular targets are shown under Target / model.

Activity	Assay	Target / model	Result	Reference
Antibacterial	—	Vibrio alginolyticus XSBZ14	— Structured numeric value is not available in this record; see the primary reference.	10.1021/acs.orglett.2c01089 Organic Letters

Back to Compounds