SCS-C005797

JBIR-24 methyl ester

Pathway: Alkaloids | Polyketides Glycoside

Chemical Structure

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Source Information

Streptomyces malaysiensis HNM0561 (NA)

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

Wenchang · 110.75E, 19.61N

DOI: 10.1002/cbdv.71279 · Chemistry & Biodiversity

Drug-likeness (Lipinski Ro5)

Molecular Weight

402.4 Da

Threshold ≤ 500

ALogP

1.97

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C22H26O7

Molecular Weight:

402.4430 Da

SMILES:

COC(=O)/C=C/C(=C/C(C)=C/[C@H]1CCC[C@@]2(O)O[C@H]3C(=CC(=O)[C@H]4O[C@H]43)[C@H]12)OC

InChIKey:

                        COLWDGDWGRNVND-DBNAXJKSSA-N
                        
                    

InChI:

InChI=1S/C22H26O7/c1-12(10-14(26-2)6-7-17(24)27-3)9-13-5-4-8-22(25)18(13)15-11-16(23)20-21(28-20)19(15)29-22/h6-7,9-11,13,18-21,25H,4-5,8H2,1-3H3/b7-6+,12-9+,14-10-/t13-,18+,19+,20-,21+,22-/m1/s1

Calculated Properties

ALogP:

1.972 lipophilicity

TPSA:

94.59 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.5455 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005797

NPClassifier Pathway:

Alkaloids Polyketides

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

Yes

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
Anti-inflammatory	inhibition_percent	NO production	14.0 %	10.1002/cbdv.71279 Chemistry & Biodiversity

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