(Z)-1-(3,4-dihydroxyphenyl)octadec-13-en-5-one

Details

• Internal ID: 08b76ad1-f106-4600-9ad6-51884b180688
• Taxonomy: Benzenoids > Phenols > Benzenediols > Catechols
• IUPAC Name: (Z)-1-(3,4-dihydroxyphenyl)octadec-13-en-5-one
• InChI: InChI=1S/C24H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-16-22(25)17-14-13-15-21-18-19-23(26)24(27)20-21/h5-6,18-20,26-27H,2-4,7-17H2,1H3/b6-5-
• InChI Key: SSDILCQDXPFNLP-WAYWQWQTSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₈O₃
• Molecular Weight: 374.60 g/mol
• Exact Mass: 374.28209507 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 7.20
• Atomic LogP (AlogP): 6.86
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 16

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9932	99.32%
Caco-2	-	0.6328	63.28%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.8162	81.62%
OATP2B1 inhibitior	-	0.8582	85.82%
OATP1B1 inhibitior	+	0.8397	83.97%
OATP1B3 inhibitior	+	0.9634	96.34%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.7602	76.02%
P-glycoprotein inhibitior	-	0.4490	44.90%
P-glycoprotein substrate	-	0.7838	78.38%
CYP3A4 substrate	-	0.5234	52.34%
CYP2C9 substrate	-	0.6023	60.23%
CYP2D6 substrate	-	0.7582	75.82%
CYP3A4 inhibition	-	0.6406	64.06%
CYP2C9 inhibition	-	0.6735	67.35%
CYP2C19 inhibition	+	0.5771	57.71%
CYP2D6 inhibition	-	0.8058	80.58%
CYP1A2 inhibition	+	0.7508	75.08%
CYP2C8 inhibition	+	0.6011	60.11%
CYP inhibitory promiscuity	-	0.6709	67.09%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8023	80.23%
Carcinogenicity (trinary)	Non-required	0.6445	64.45%
Eye corrosion	-	0.9061	90.61%
Eye irritation	-	0.5294	52.94%
Skin irritation	+	0.5642	56.42%
Skin corrosion	-	0.7684	76.84%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8130	81.30%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.6342	63.42%
skin sensitisation	+	0.7448	74.48%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.5373	53.73%
Mitochondrial toxicity	-	0.7125	71.25%
Nephrotoxicity	-	0.7999	79.99%
Acute Oral Toxicity (c)	III	0.6838	68.38%
Estrogen receptor binding	+	0.7831	78.31%
Androgen receptor binding	+	0.7055	70.55%
Thyroid receptor binding	+	0.6220	62.20%
Glucocorticoid receptor binding	+	0.5816	58.16%
Aromatase binding	+	0.5774	57.74%
PPAR gamma	+	0.6378	63.78%
Honey bee toxicity	-	0.9597	95.97%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	+	0.7924	79.24%
Fish aquatic toxicity	+	0.9955	99.55%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.32%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.04%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.96%	99.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	96.09%	92.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.18%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.53%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	87.37%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.29%	94.45%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.57%	100.00%
CHEMBL1781	P11387	DNA topoisomerase I	86.20%	97.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.90%	86.33%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	83.82%	95.17%
CHEMBL3492	P49721	Proteasome Macropain subunit	83.58%	90.24%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.47%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.96%	90.71%
CHEMBL4208	P20618	Proteasome component C5	81.54%	90.00%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	80.58%	96.37%

Plants that contains it

• Capitanopsis albida

Cross-Links

• PubChem: 10992398
• LOTUS: LTS0253145
• wikiData: Q105259608