SCS-C007408

kongjuemycin B3

Pathway: Alkaloids | Amino acids and Peptides | Polyketides

Chemical Structure

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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

550.7 Da

Threshold ≤ 500

ALogP

2.44

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (MW) — borderline drug-like

Chemical Properties

Molecular Formula:

C29H46N2O8

Molecular Weight:

550.6930 Da

SMILES:

CCCCCCCCCCC[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:

                        JZEIRCUWPUTNCU-VNJLKCTBSA-N
                        
                    

InChI:

InChI=1S/C29H46N2O8/c1-4-5-6-7-8-9-10-11-12-13-21-14-15-22(32)26(35)27(36)25-20(2)31(29(3,38)28(25)37)19-17-23(33)30-18-16-24(34)39-21/h14-15,21-22,26,32,35,38H,4-13,16-19H2,1-3H3,(H,30,33)/b15-14-/t21-,22+,26+,29+/m1/s1

Calculated Properties

ALogP:

2.443 lipophilicity

TPSA:

153.47 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.7241 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007408

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

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