SCS-C005246

talaramide A

Pathway: Alkaloids | Polyketides

Chemical Structure

Loading 3D structure...

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

Talaromyces sp. (soft coral-derived fungus)

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

Huizhou

DOI: 10.1039/c7nj00059f · New J. Chem

Drug-likeness (Lipinski Ro5)

Molecular Weight

331.4 Da

Threshold ≤ 500

ALogP

0.92

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C18H21NO5

Molecular Weight:

331.3680 Da

SMILES:

CC(C)C[C@]12NC(=O)[C@]3(O)C(=O)C[C@@](Cc4ccccc4)(O[C@@H]31)O2

InChIKey:

                        FEPIGCHGRQCINI-SPUZQDLCSA-N
                        
                    

InChI:

InChI=1S/C18H21NO5/c1-11(2)8-17-14-18(22,15(21)19-17)13(20)10-16(23-14,24-17)9-12-6-4-3-5-7-12/h3-7,11,14,22H,8-10H2,1-2H3,(H,19,21)/t14-,16+,17-,18+/m1/s1

Calculated Properties

ALogP:

0.917 lipophilicity

TPSA:

84.86 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (1 aromatic)

Chiral Centers:

Fsp³:

0.5556 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005246

NPClassifier Pathway:

Alkaloids Polyketides

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD29224

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds