SCS-C000681

Chaetominine B

Pathway: Alkaloids Superclass: Anthranilic acid alkaloids Class: Quinazoline alkaloids

Chemical Structure

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Source Information

Talaromyces helicus (NA)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Trichocomaceae Genus Talaromyces Species Talaromyces helicus

South China Sea · -1138

DOI: 10.1007/s13205-022-03237-9 · 3 Biotech

Drug-likeness (Lipinski Ro5)

Molecular Weight

434.0 Da

Threshold ≤ 500

ALogP

1.37

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C23H22N4O5

Molecular Weight:

434.0000 Da

SMILES:

COC(=O)[C@H](C)N1C(=O)[C@H](n2cnc3ccccc3c2=O)C[C@]2(O)c3ccccc3N[C@H]12

InChIKey:

                        PVMRIQDEONNRRV-LJQJNQQPSA-N
                        
                    

InChI:

InChI=1S/C23H22N4O5/c1-13(21(30)32-2)27-20(29)18(26-12-24-16-9-5-3-7-14(16)19(26)28)11-23(31)15-8-4-6-10-17(15)25-22(23)27/h3-10,12-13,18,22,25,31H,11H2,1-2H3/t13-,18+,22+,23-/m0/s1

Calculated Properties

ALogP:

1.371 lipophilicity

TPSA:

113.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (3 aromatic)

Chiral Centers:

Fsp³:

0.3043 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000681

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Anthranilic acid alkaloids

NPClassifier Class:

Quinazoline 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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