SCS-C001591

4-hydroxy-3-(3-methylbut-2-enyl)benzaldehyde

Pathway: Shikimates and Phenylpropanoids | Terpenoids Superclass: Meroterpenoids | Phenolic acids (C6-C1)

Chemical Structure

Structure of 4-hydroxy-3-(3-methylbut-2-enyl)benzaldehyde

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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 terreus LM.5.2 (mangrove endophytic fungus)

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

Khanh Hoa Province

DOI: 10.3390/md18120608 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

190.2 Da

Threshold ≤ 500

ALogP

2.71

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C12H14O2

Molecular Weight:

190.2400 Da

SMILES:

CC(C)=CCc1cc(C=O)ccc1O

InChIKey:

                        XHFURSFUHFDPTB-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C12H14O2/c1-9(2)3-5-11-7-10(8-13)4-6-12(11)14/h3-4,6-8,14H,5H2,1-2H3

Calculated Properties

ALogP:

2.713 lipophilicity

TPSA:

37.30 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.2500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001591

NPClassifier Pathway:

Shikimates and Phenylpropanoids Terpenoids

NPClassifier Superclass:

Meroterpenoids Phenolic acids (C6-C1)

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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