SCS-C005302

isoprenylisobenzofuran A

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

Diaporthe abdita (NA)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Diaporthales Family Diaporthaceae Genus Diaporthe Species Diaporthe abdita

Zhuhai

DOI: 10.1021/acs.joc.8b01738 · The Journal of Organic Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

424.5 Da

Threshold ≤ 500

ALogP

4.38

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C25H28O6

Molecular Weight:

424.4930 Da

SMILES:

CC(C)=CCc1ccc(O)c2c1[C@@H](c1cc(C)cc3c1O[C@H](C(C)(C)O)CO3)OC2=O

InChIKey:

                        PIRIAKYXNOUWPI-WMZHIEFXSA-N
                        
                    

InChI:

InChI=1S/C25H28O6/c1-13(2)6-7-15-8-9-17(26)21-20(15)23(31-24(21)27)16-10-14(3)11-18-22(16)30-19(12-29-18)25(4,5)28/h6,8-11,19,23,26,28H,7,12H2,1-5H3/t19-,23+/m0/s1

Calculated Properties

ALogP:

4.380 lipophilicity

TPSA:

85.22 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (2 aromatic)

Chiral Centers:

Fsp³:

0.4000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005302

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 CMNPD: CMNPD30879

Biological Activity Data

No bioactivity data available for this compound.

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