SCS-C000671

3-(2,3-dihydroxy-3-methylbutyl)-4-hydroxybenzaldehyde

Chemical Structure

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Source Information

Aspergillus terreus (mangrove endophytic fungus)

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

Sanya Bay · 109°29′37.3″ E, 18°11′33.4″ N

DOI: 10.3390/md20030212 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

224.3 Da

Threshold ≤ 500

ALogP

0.88

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C12H16O4

Molecular Weight:

224.2560 Da

SMILES:

CC(C)(O)[C@@H](O)Cc1cc(C=O)ccc1O

InChIKey:

                        QYHPIYVJOPLCTI-NSHDSACASA-N
                        
                    

InChI:

InChI=1S/C12H16O4/c1-12(2,16)11(15)6-9-5-8(7-13)3-4-10(9)14/h3-5,7,11,14-16H,6H2,1-2H3/t11-/m0/s1

Calculated Properties

ALogP:

0.879 lipophilicity

TPSA:

77.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.4167 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000671

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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