SCS-C006447

ditalaromylectone B

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

416.4 Da

Threshold ≤ 500

ALogP

0.52

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H20N2O8

Molecular Weight:

416.3860 Da

SMILES:

CC1=C2C(=O)N(/C=C/C(=O)O)C(=O)[C@H]2C(C)(C)[C@@H]2C(=O)N(/C=C/C(=O)O)C(=O)[C@H]2C1

InChIKey:

                        HDISGPQTIIFVJE-PLECHZBTSA-N
                        
                    

InChI:

InChI=1S/C20H20N2O8/c1-9-8-10-14(18(29)21(16(10)27)6-4-11(23)24)20(2,3)15-13(9)17(28)22(19(15)30)7-5-12(25)26/h4-7,10,14-15H,8H2,1-3H3,(H,23,24)(H,25,26)/b6-4+,7-5+/t10-,14-,15-/m0/s1

Calculated Properties

ALogP:

0.516 lipophilicity

TPSA:

149.36 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.4000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006447

NPClassifier Pathway:

N/A

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

No classification

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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