2-Methyl-5-nonadec-14-enylbenzene-1,3-diol

Details

• Internal ID: cec882da-3b0c-44da-aabf-5a5cca051d0a
• Taxonomy: Benzenoids > Phenols > Benzenediols > Resorcinols
• IUPAC Name: 2-methyl-5-nonadec-14-enylbenzene-1,3-diol
• InChI: InChI=1S/C26H44O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-21-25(27)23(2)26(28)22-24/h6-7,21-22,27-28H,3-5,8-20H2,1-2H3
• InChI Key: FAJDSHHMATYERG-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₄₄O₂
• Molecular Weight: 388.60 g/mol
• Exact Mass: 388.334130642 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 10.60
• Atomic LogP (AlogP): 8.38
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 17

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9915	99.15%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7203	72.03%
OATP2B1 inhibitior	-	0.8570	85.70%
OATP1B1 inhibitior	+	0.7449	74.49%
OATP1B3 inhibitior	+	0.9637	96.37%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7838	78.38%
BSEP inhibitior	+	0.7305	73.05%
P-glycoprotein inhibitior	+	0.5788	57.88%
P-glycoprotein substrate	-	0.8677	86.77%
CYP3A4 substrate	-	0.5530	55.30%
CYP2C9 substrate	-	0.7928	79.28%
CYP2D6 substrate	+	0.3567	35.67%
CYP3A4 inhibition	+	0.7616	76.16%
CYP2C9 inhibition	+	0.5191	51.91%
CYP2C19 inhibition	+	0.5931	59.31%
CYP2D6 inhibition	-	0.6692	66.92%
CYP1A2 inhibition	+	0.8527	85.27%
CYP2C8 inhibition	-	0.6333	63.33%
CYP inhibitory promiscuity	+	0.8456	84.56%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7211	72.11%
Carcinogenicity (trinary)	Non-required	0.7392	73.92%
Eye corrosion	-	0.5792	57.92%
Eye irritation	-	0.4891	48.91%
Skin irritation	+	0.5632	56.32%
Skin corrosion	+	0.6830	68.30%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6651	66.51%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.7089	70.89%
skin sensitisation	+	0.8748	87.48%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	-	0.5865	58.65%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	-	0.7846	78.46%
Acute Oral Toxicity (c)	III	0.5408	54.08%
Estrogen receptor binding	+	0.7495	74.95%
Androgen receptor binding	+	0.7786	77.86%
Thyroid receptor binding	+	0.6348	63.48%
Glucocorticoid receptor binding	+	0.5905	59.05%
Aromatase binding	+	0.6207	62.07%
PPAR gamma	+	0.7488	74.88%
Honey bee toxicity	-	0.9850	98.50%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	+	0.7837	78.37%
Fish aquatic toxicity	+	0.9959	99.59%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.31%	98.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	96.19%	92.08%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.93%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.75%	91.11%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	91.74%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	89.02%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.14%	86.33%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.16%	97.21%
CHEMBL1781	P11387	DNA topoisomerase I	82.93%	97.00%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	82.74%	95.58%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.63%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.44%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.73%	95.56%

Plants that contains it

• Ardisia silvestris

Cross-Links

• PubChem: 85716658
• LOTUS: LTS0042076
• wikiData: Q104992294