SCS-C006442

talaromydene

Pathway: Polyketides | Terpenoids

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.

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Source Information

Talaromyces mangshanicus (NA)

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

South China Sea

DOI: 10.3390/md20020079 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

403.4 Da

Threshold ≤ 500

ALogP

2.19

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C21H25NO7

Molecular Weight:

403.4310 Da

SMILES:

C=C(C)[C@]1(C(=O)O)[C@@H]([C@@H]2C/C(=C\CC)C(=O)O2)C=CC[C@H]1C(=O)N/C=C/C(=O)O

InChIKey:

                        NZKXPMYNWYFPGN-RSPWCCLRSA-N
                        
                    

InChI:

InChI=1S/C21H25NO7/c1-4-6-13-11-16(29-19(13)26)14-7-5-8-15(18(25)22-10-9-17(23)24)21(14,12(2)3)20(27)28/h5-7,9-10,14-16H,2,4,8,11H2,1,3H3,(H,22,25)(H,23,24)(H,27,28)/b10-9+,13-6+/t14-,15+,16+,21+/m1/s1

Calculated Properties

ALogP:

2.192 lipophilicity

TPSA:

130.00 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.4286 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006442

NPClassifier Pathway:

Polyketides Terpenoids

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

Biological Activity Data

No bioactivity data available for this compound.

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