SCS-C000045

Pseudonocardian C

Pathway: Alkaloids Superclass: Tryptophan alkaloids | Anthranilic acid alkaloids Class: Quinoline alkaloids Glycoside

Chemical Structure

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Source Information

Pseudonocardia sp. (actinomycete)

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

South China Sea · -3258m · E 120°0.975′ N 19°0.664′

DOI: 10.3390/md9081428 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

432.4 Da

Threshold ≤ 500

ALogP

-0.82

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C21H24N2O8

Molecular Weight:

432.4000 Da

SMILES:

Cc1cc(=O)[nH]c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(cc12)c(C)cc(=O)n3C

InChIKey:

                        WZSDZTIYWMMDGG-VIVOITHDSA-N
                        
                    

InChI:

InChI=1S/C21H24N2O8/c1-8-4-13(25)22-15-10(8)6-11-9(2)5-14(26)23(3)16(11)20(15)31-21-19(29)18(28)17(27)12(7-24)30-21/h4-6,12,17-19,21,24,27-29H,7H2,1-3H3,(H,22,25)/t12-,17-,18+,19-,21+/m1/s1

Calculated Properties

ALogP:

-0.825 lipophilicity

TPSA:

154.24 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (3 aromatic)

Chiral Centers:

Fsp³:

0.4286 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000045

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Tryptophan alkaloids Anthranilic acid alkaloids

NPClassifier Class:

Quinoline alkaloids

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
Antitumor Chemical note: diazaanthraquinone derivative	—	SF-268;MCF-7;NCI-H460	— Structured numeric value is not available in this record; see the primary reference.	10.3390/md9081428 Marine Drugs

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