SCS-C001313

polonimide D

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

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Chemical Structure

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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

Penicillium sp. SCSIO 41413 (soft coral-derived fungus)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Penicillium Species NA

Weizhou Island

DOI: 10.3390/md21010027 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

415.4 Da

Threshold ≤ 500

ALogP

0.74

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C21H25N3O6

Molecular Weight:

415.4400 Da

SMILES:

CC(C)/C=C1\NC(=O)[C@H](CCC(=O)OCC(O)CO)n2c1nc1ccccc1c2=O

InChIKey:

                        DSWNQADPHUAXDC-NJCVJTCJSA-N
                        
                    

InChI:

InChI=1S/C21H25N3O6/c1-12(2)9-16-19-22-15-6-4-3-5-14(15)21(29)24(19)17(20(28)23-16)7-8-18(27)30-11-13(26)10-25/h3-6,9,12-13,17,25-26H,7-8,10-11H2,1-2H3,(H,23,28)/b16-9-/t13?,17-/m0/s1

Calculated Properties

ALogP:

0.741 lipophilicity

TPSA:

130.75 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.4286 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001313

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Tryptophan alkaloids Anthranilic acid alkaloids

NPClassifier Class:

Quinazoline alkaloids Quinoline alkaloids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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