SCS-C006152

dibefurin B

Pathway: Polyketides

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.

Download: SDF SMILES

Source Information

Mycosphaerella sp. (NA)

Kingdom Fungi Phylum Ascomycota Class Dothideomycetes Order Mycosphaerellales Family Mycosphaerellaceae Genus Mycosphaerella Species Mycosphaerella sp.

South China Sea

DOI: 10.3390/md17080483 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

332.4 Da

Threshold ≤ 500

ALogP

0.45

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C18H20O6

Molecular Weight:

332.3520 Da

SMILES:

CC1=C(C)C2(C)C(=O)[C@](O)(C1=O)C1(C)C(=O)C(C)=C(C)[C@@]2(O)C1=O

InChIKey:

                        GFBCZXMESPVTBJ-OPQOLIRYSA-N
                        
                    

InChI:

InChI=1S/C18H20O6/c1-7-9(3)15(5)13(21)18(24,12(7)20)16(6)11(19)8(2)10(4)17(15,23)14(16)22/h23-24H,1-6H3/t15?,16?,17-,18-/m1/s1

Calculated Properties

ALogP:

0.451 lipophilicity

TPSA:

108.74 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.5556 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006152

NPClassifier Pathway:

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

Biological Activity Data

No bioactivity data available for this compound.

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