34-Hydroxytetratriacontyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Details

• Internal ID: 5dbebb63-41bb-4cec-b96a-ce15dbceeb86
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives
• IUPAC Name: 34-hydroxytetratriacontyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• InChI: InChI=1S/C44H78O5/c1-48-43-40-41(34-36-42(43)46)35-37-44(47)49-39-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38-45/h34-37,40,45-46H,2-33,38-39H2,1H3
• InChI Key: HSTXDZMDESMFBR-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₇₈O₅
• Molecular Weight: 687.10 g/mol
• Exact Mass: 686.58492558 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 17.70
• Atomic LogP (AlogP): 13.43
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 37

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9621	96.21%
Caco-2	-	0.7637	76.37%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.9302	93.02%
OATP2B1 inhibitior	+	0.5719	57.19%
OATP1B1 inhibitior	+	0.9295	92.95%
OATP1B3 inhibitior	+	0.9412	94.12%
MATE1 inhibitior	-	0.6600	66.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9032	90.32%
P-glycoprotein inhibitior	+	0.6016	60.16%
P-glycoprotein substrate	-	0.8850	88.50%
CYP3A4 substrate	+	0.5065	50.65%
CYP2C9 substrate	-	0.7929	79.29%
CYP2D6 substrate	-	0.8233	82.33%
CYP3A4 inhibition	-	0.8616	86.16%
CYP2C9 inhibition	-	0.8576	85.76%
CYP2C19 inhibition	-	0.7985	79.85%
CYP2D6 inhibition	-	0.9221	92.21%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	+	0.7810	78.10%
CYP inhibitory promiscuity	-	0.8983	89.83%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8428	84.28%
Carcinogenicity (trinary)	Non-required	0.7380	73.80%
Eye corrosion	-	0.9866	98.66%
Eye irritation	-	0.7774	77.74%
Skin irritation	-	0.7414	74.14%
Skin corrosion	-	0.9769	97.69%
Ames mutagenesis	-	0.9100	91.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7450	74.50%
Micronuclear	-	0.8882	88.82%
Hepatotoxicity	-	0.7385	73.85%
skin sensitisation	-	0.7556	75.56%
Respiratory toxicity	-	0.8778	87.78%
Reproductive toxicity	+	0.7530	75.30%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.7433	74.33%
Acute Oral Toxicity (c)	III	0.7488	74.88%
Estrogen receptor binding	+	0.8381	83.81%
Androgen receptor binding	+	0.8347	83.47%
Thyroid receptor binding	-	0.5702	57.02%
Glucocorticoid receptor binding	-	0.4872	48.72%
Aromatase binding	-	0.4924	49.24%
PPAR gamma	+	0.5589	55.89%
Honey bee toxicity	-	0.9558	95.58%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5676	56.76%
Fish aquatic toxicity	+	0.8763	87.63%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.27%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.29%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.09%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.23%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.87%	99.17%
CHEMBL3194	P02766	Transthyretin	95.73%	90.71%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	90.69%	89.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.64%	95.56%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	88.20%	80.78%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.25%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.57%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	80.48%	91.49%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	80.44%	92.95%

Plants that contains it

• Cylindrolobus lindleyi

Cross-Links

• PubChem: 162985259
• LOTUS: LTS0009216
• wikiData: Q105033266