Magnaldehyde C

Details

• Internal ID: 3958a6b2-3adb-482e-b3f6-517f4a44ce92
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Biphenyls and derivatives
• IUPAC Name: (E)-3-[3-[5-(2,3-dihydroxypropyl)-2-hydroxyphenyl]-4-hydroxyphenyl]prop-2-enal
• SMILES (Canonical): C1=CC(=C(C=C1CC(CO)O)C2=C(C=CC(=C2)C=CC=O)O)O
• SMILES (Isomeric): C1=CC(=C(C=C1CC(CO)O)C2=C(C=CC(=C2)/C=C/C=O)O)O
• InChI: InChI=1S/C18H18O5/c19-7-1-2-12-3-5-17(22)15(9-12)16-10-13(4-6-18(16)23)8-14(21)11-20/h1-7,9-10,14,20-23H,8,11H2/b2-1+
• InChI Key: NHIYVGKMRUPRNM-OWOJBTEDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₈O₅
• Molecular Weight: 314.30 g/mol
• Exact Mass: 314.11542367 g/mol
• Topological Polar Surface Area (TPSA): 98.00 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 1.87
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9871	98.71%
Caco-2	-	0.9391	93.91%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8262	82.62%
OATP2B1 inhibitior	-	0.5722	57.22%
OATP1B1 inhibitior	+	0.9112	91.12%
OATP1B3 inhibitior	+	0.9398	93.98%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.8226	82.26%
P-glycoprotein inhibitior	-	0.8013	80.13%
P-glycoprotein substrate	-	0.8734	87.34%
CYP3A4 substrate	-	0.5637	56.37%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7984	79.84%
CYP3A4 inhibition	-	0.7875	78.75%
CYP2C9 inhibition	-	0.8762	87.62%
CYP2C19 inhibition	-	0.8769	87.69%
CYP2D6 inhibition	-	0.9225	92.25%
CYP1A2 inhibition	+	0.5640	56.40%
CYP2C8 inhibition	-	0.7126	71.26%
CYP inhibitory promiscuity	-	0.7377	73.77%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.7164	71.64%
Eye corrosion	-	0.9936	99.36%
Eye irritation	-	0.6666	66.66%
Skin irritation	-	0.7228	72.28%
Skin corrosion	-	0.9496	94.96%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6820	68.20%
Micronuclear	+	0.6059	60.59%
Hepatotoxicity	+	0.5304	53.04%
skin sensitisation	+	0.6454	64.54%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.9066	90.66%
Acute Oral Toxicity (c)	III	0.6787	67.87%
Estrogen receptor binding	+	0.8710	87.10%
Androgen receptor binding	+	0.8557	85.57%
Thyroid receptor binding	+	0.6328	63.28%
Glucocorticoid receptor binding	+	0.8312	83.12%
Aromatase binding	+	0.9008	90.08%
PPAR gamma	+	0.9175	91.75%
Honey bee toxicity	-	0.8764	87.64%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.9622	96.22%

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	98.04%	91.49%
CHEMBL2581	P07339	Cathepsin D	95.61%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.68%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.75%	95.56%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	90.80%	91.71%
CHEMBL3194	P02766	Transthyretin	90.47%	90.71%
CHEMBL3492	P49721	Proteasome Macropain subunit	90.46%	90.24%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.86%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.76%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.59%	99.15%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.50%	96.09%
CHEMBL4208	P20618	Proteasome component C5	85.70%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	85.34%	94.73%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.84%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.17%	89.00%

Plants that contains it

• Magnolia officinalis

Cross-Links

• PubChem: 5319188
• NPASS: NPC302467