SCS-C006340

3-[[3-hydroxy-4-[(E)-6-methylhept-2-en-2-yl]phenyl]methyl]-5-methylbenzene-1,2-diol

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

Aspergillus flavus QQSG-3 (NA)

Original source name: Aspergillus flavus QQSG-3 (endophytic fungus isolated from fresh branch of Kandelia obovata)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Aspergillus Species Aspergillus flavus

South China Sea

DOI: 10.3390/md16090307 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

340.5 Da

Threshold ≤ 500

ALogP

5.54

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C22H28O3

Molecular Weight:

340.4630 Da

SMILES:

C/C(=C\CCC(C)C)c1ccc(Cc2cc(C)cc(O)c2O)cc1O

InChIKey:

                        HSWKTEYCYBVREQ-FRKPEAEDSA-N
                        
                    

InChI:

InChI=1S/C22H28O3/c1-14(2)6-5-7-16(4)19-9-8-17(13-20(19)23)12-18-10-15(3)11-21(24)22(18)25/h7-11,13-14,23-25H,5-6,12H2,1-4H3/b16-7+

Calculated Properties

ALogP:

5.542 lipophilicity

TPSA:

60.69 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.3636 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006340

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

Activity values are displayed only when a quantitative or clearly reported result is available. Tested organisms, cell lines and molecular targets are shown under Target / model.

Activity	Assay	Target / model	Result	Reference
Enzyme inhibition	IC50	α-glucosidase	4.5 μM	10.3390/md16090307 Marine Drugs

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