2-Methyl-5-nonadecylbenzene-1,3-diol

Details

• Internal ID: 96a80e9c-5fd9-4094-a9b3-93e277173ee6
• Taxonomy: Benzenoids > Phenols > Benzenediols > Resorcinols
• IUPAC Name: 2-methyl-5-nonadecylbenzene-1,3-diol
• SMILES (Canonical): CCCCCCCCCCCCCCCCCCCC1=CC(=C(C(=C1)O)C)O
• SMILES (Isomeric): CCCCCCCCCCCCCCCCCCCC1=CC(=C(C(=C1)O)C)O
• InChI: InChI=1S/C26H46O2/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/h21-22,27-28H,3-20H2,1-2H3
• InChI Key: GBHKLFZDHYFGKG-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₄₆O₂
• Molecular Weight: 390.60 g/mol
• Exact Mass: 390.349780706 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 11.60
• Atomic LogP (AlogP): 8.60
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 18

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9887	98.87%
Caco-2	-	0.5172	51.72%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.7840	78.40%
OATP2B1 inhibitior	-	0.8539	85.39%
OATP1B1 inhibitior	+	0.8553	85.53%
OATP1B3 inhibitior	+	0.9495	94.95%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.4930	49.30%
P-glycoprotein inhibitior	-	0.5251	52.51%
P-glycoprotein substrate	-	0.8535	85.35%
CYP3A4 substrate	-	0.6047	60.47%
CYP2C9 substrate	-	0.7842	78.42%
CYP2D6 substrate	+	0.4159	41.59%
CYP3A4 inhibition	+	0.6160	61.60%
CYP2C9 inhibition	-	0.5593	55.93%
CYP2C19 inhibition	-	0.5233	52.33%
CYP2D6 inhibition	-	0.6812	68.12%
CYP1A2 inhibition	+	0.7433	74.33%
CYP2C8 inhibition	-	0.7050	70.50%
CYP inhibitory promiscuity	+	0.7003	70.03%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6911	69.11%
Carcinogenicity (trinary)	Non-required	0.7382	73.82%
Eye corrosion	+	0.4930	49.30%
Eye irritation	+	0.6410	64.10%
Skin irritation	+	0.6000	60.00%
Skin corrosion	+	0.8034	80.34%
Ames mutagenesis	-	0.8800	88.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4055	40.55%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.6349	63.49%
skin sensitisation	+	0.8541	85.41%
Respiratory toxicity	-	0.8111	81.11%
Reproductive toxicity	-	0.6917	69.17%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	-	0.7131	71.31%
Acute Oral Toxicity (c)	III	0.6603	66.03%
Estrogen receptor binding	+	0.7171	71.71%
Androgen receptor binding	+	0.7519	75.19%
Thyroid receptor binding	+	0.6229	62.29%
Glucocorticoid receptor binding	-	0.5353	53.53%
Aromatase binding	+	0.5350	53.50%
PPAR gamma	+	0.7558	75.58%
Honey bee toxicity	-	0.9917	99.17%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	+	0.8600	86.00%
Fish aquatic toxicity	+	0.9917	99.17%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	96.75%	92.08%
CHEMBL2581	P07339	Cathepsin D	96.74%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.92%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.91%	96.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.63%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	88.56%	94.73%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	86.66%	92.86%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.57%	96.09%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	85.43%	92.68%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.08%	97.29%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.06%	86.33%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.84%	100.00%
CHEMBL5805	Q9NR97	Toll-like receptor 8	83.18%	96.25%
CHEMBL230	P35354	Cyclooxygenase-2	80.02%	89.63%

Plants that contains it

• Polygonum glaucum

Cross-Links

• PubChem: 25242923
• LOTUS: LTS0268148
• wikiData: Q105005855