Magnaldehyde E

Details

• Internal ID: 270228ce-8d81-43bc-a1e1-edee5e6427f4
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Biphenyls and derivatives
• IUPAC Name: 4-hydroxy-3-(4-hydroxy-3-prop-2-enylphenyl)benzaldehyde
• SMILES (Canonical): C=CCC1=C(C=CC(=C1)C2=C(C=CC(=C2)C=O)O)O
• SMILES (Isomeric): C=CCC1=C(C=CC(=C1)C2=C(C=CC(=C2)C=O)O)O
• InChI: InChI=1S/C16H14O3/c1-2-3-13-9-12(5-7-15(13)18)14-8-11(10-17)4-6-16(14)19/h2,4-10,18-19H,1,3H2
• InChI Key: GTEXHGPQCNGASJ-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₄O₃
• Molecular Weight: 254.28 g/mol
• Exact Mass: 254.094294304 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 3.31
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

• magnaledehyde E
• CHEMBL251060

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9971	99.71%
Caco-2	-	0.5936	59.36%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.9032	90.32%
OATP2B1 inhibitior	-	0.5791	57.91%
OATP1B1 inhibitior	+	0.8979	89.79%
OATP1B3 inhibitior	+	0.8072	80.72%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.5158	51.58%
P-glycoprotein inhibitior	-	0.8935	89.35%
P-glycoprotein substrate	-	0.9458	94.58%
CYP3A4 substrate	-	0.6202	62.02%
CYP2C9 substrate	-	0.6165	61.65%
CYP2D6 substrate	-	0.6865	68.65%
CYP3A4 inhibition	-	0.6147	61.47%
CYP2C9 inhibition	+	0.7301	73.01%
CYP2C19 inhibition	+	0.8615	86.15%
CYP2D6 inhibition	-	0.9226	92.26%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	+	0.5420	54.20%
CYP inhibitory promiscuity	+	0.7832	78.32%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.6685	66.85%
Carcinogenicity (trinary)	Non-required	0.6456	64.56%
Eye corrosion	-	0.9719	97.19%
Eye irritation	+	0.9334	93.34%
Skin irritation	-	0.5522	55.22%
Skin corrosion	-	0.9305	93.05%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7367	73.67%
Micronuclear	+	0.5959	59.59%
Hepatotoxicity	+	0.7750	77.50%
skin sensitisation	+	0.7723	77.23%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	+	0.5073	50.73%
Acute Oral Toxicity (c)	III	0.7467	74.67%
Estrogen receptor binding	+	0.8573	85.73%
Androgen receptor binding	+	0.6930	69.30%
Thyroid receptor binding	+	0.6475	64.75%
Glucocorticoid receptor binding	+	0.8791	87.91%
Aromatase binding	+	0.8623	86.23%
PPAR gamma	+	0.8198	81.98%
Honey bee toxicity	-	0.7808	78.08%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	98.75%	91.49%
CHEMBL1929	P47989	Xanthine dehydrogenase	96.10%	96.12%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.89%	91.11%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	95.31%	98.11%
CHEMBL3194	P02766	Transthyretin	93.77%	90.71%
CHEMBL2581	P07339	Cathepsin D	93.54%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.34%	95.56%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	92.36%	83.57%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.36%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.63%	99.15%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	87.19%	95.17%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	86.30%	80.78%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.97%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	83.24%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.33%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.62%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.06%	96.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.79%	95.50%
CHEMBL3492	P49721	Proteasome Macropain subunit	80.38%	90.24%

Plants that contains it

• Alpinia flabellata
• Angelica japonica
• Baccharis truncata
• Benincasa hispida
• Centaurea benedicta
• Chloranthus fortunei
• Chuquiraga erinacea
• Cuphea hyssopifolia
• Cylindrolobus mucronatus
• Euphorbia palustris
• Euphorbia pithyusa
• Farfugium japonicum
• Fouquieria diguetii
• Fritillaria monantha
• Holarrhena floribunda
• Lathyrus latifolius
• Magnolia obovata
• Magnolia officinalis
• Ononis viscosa
• Paragynoxys meridana
• Pedicularis rex
• Pinus edulis
• Posidonia oceanica
• Pterocarpus erinaceus
• Pyrus bourgaeana
• Salvia broussonetii
• Sandoricum koetjape
• Sedum sarmentosum
• Sorbus torminalis
• Suaeda maritima
• Triunia erythrocarpa

Cross-Links

• PubChem: 5319190
• NPASS: NPC216216
• LOTUS: LTS0067441
• wikiData: Q105018551