SCS-C006601

chrysomycin J

Pathway: Polyketides Superclass: Polycyclic aromatic polyketides Class: Angucyclines

Chemical Structure

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Source Information

Streptomyces sp. (bacterium)

Kingdom Bacillati Phylum Actinomycetota Class Actinomycetes Order Kitasatosporales Family Streptomycetaceae Genus Streptomyces Species NA

South China Sea · ?3000 m

DOI: 10.3390/md22060259 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

538.5 Da

Threshold ≤ 500

ALogP

2.89

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (MW) — borderline drug-like

Chemical Properties

Molecular Formula:

C29H30O10

Molecular Weight:

538.5490 Da

SMILES:

COc1cc2c(oc(=O)c3cc(CC(C)=O)cc(OC)c32)c2c([C@H]3O[C@@H](C)[C@@H](O)[C@](C)(O)[C@@H]3O)ccc(O)c12

InChIKey:

                        PEQAYVUWVIEJEY-JRSBYINQSA-N
                        
                    

InChI:

InChI=1S/C29H30O10/c1-12(30)8-14-9-17-21(19(10-14)36-4)16-11-20(37-5)23-18(31)7-6-15(22(23)24(16)39-28(17)34)25-27(33)29(3,35)26(32)13(2)38-25/h6-7,9-11,13,25-27,31-33,35H,8H2,1-5H3/t13-,25+,26+,27+,29-/m0/s1

Calculated Properties

ALogP:

2.886 lipophilicity

TPSA:

155.89 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (4 aromatic)

Chiral Centers:

Fsp³:

0.3793 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006601

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Polycyclic aromatic polyketides

NPClassifier Class:

Angucyclines

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
Antimycobacterial	MIC	Mycobacterium species	— Structured numeric value is not available in this record; see the primary reference.	10.3390/md22060259 Marine Drugs

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