SCS-C003640

terremide C

Pathway: Alkaloids Superclass: Nicotinic acid alkaloids Class: Pyridine alkaloids

Chemical Structure

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Source Information

Aspergillus terreus (mangrove endophytic fungus)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Aspergillus Species Aspergillus terreus

Sanya

DOI: 10.1021/np300897v · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

447.4 Da

Threshold ≤ 500

ALogP

3.26

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C24H21N3O6

Molecular Weight:

447.4470 Da

SMILES:

COC(=O)c1cc(OC)c(OC)c(OC)c1-n1c(-c2cccnc2)nc2ccccc2c1=O

InChIKey:

                        AVVXZSFAPUSQEX-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C24H21N3O6/c1-30-18-12-16(24(29)33-4)19(21(32-3)20(18)31-2)27-22(14-8-7-11-25-13-14)26-17-10-6-5-9-15(17)23(27)28/h5-13H,1-4H3

Calculated Properties

ALogP:

3.260 lipophilicity

TPSA:

101.77 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (4 aromatic)

Chiral Centers:

Fsp³:

0.1667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003640

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Nicotinic acid alkaloids

NPClassifier Class:

Pyridine alkaloids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD23350

Biological Activity Data

No bioactivity data available for this compound.

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