5-[(12S)-12-methoxytridecyl]benzene-1,3-diol

Details

• Internal ID: 36710456-aac6-45d7-8986-b118a90e17d3
• Taxonomy: Benzenoids > Phenols > Benzenediols > Resorcinols
• IUPAC Name: 5-[(12S)-12-methoxytridecyl]benzene-1,3-diol
• SMILES (Canonical): CC(CCCCCCCCCCCC1=CC(=CC(=C1)O)O)OC
• SMILES (Isomeric): C[C@@H](CCCCCCCCCCCC1=CC(=CC(=C1)O)O)OC
• InChI: InChI=1S/C20H34O3/c1-17(23-2)12-10-8-6-4-3-5-7-9-11-13-18-14-19(21)16-20(22)15-18/h14-17,21-22H,3-13H2,1-2H3/t17-/m0/s1
• InChI Key: TXRFZRPCDDFXEF-KRWDZBQOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₄O₃
• Molecular Weight: 322.50 g/mol
• Exact Mass: 322.25079494 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 6.80
• Atomic LogP (AlogP): 5.58
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9725	97.25%
Caco-2	+	0.7950	79.50%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.8298	82.98%
OATP2B1 inhibitior	-	0.8515	85.15%
OATP1B1 inhibitior	+	0.8973	89.73%
OATP1B3 inhibitior	+	0.9354	93.54%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.7292	72.92%
P-glycoprotein inhibitior	-	0.7264	72.64%
P-glycoprotein substrate	-	0.6545	65.45%
CYP3A4 substrate	-	0.5197	51.97%
CYP2C9 substrate	-	0.7887	78.87%
CYP2D6 substrate	+	0.3935	39.35%
CYP3A4 inhibition	+	0.5843	58.43%
CYP2C9 inhibition	-	0.7213	72.13%
CYP2C19 inhibition	-	0.5464	54.64%
CYP2D6 inhibition	-	0.7999	79.99%
CYP1A2 inhibition	+	0.5440	54.40%
CYP2C8 inhibition	-	0.7867	78.67%
CYP inhibitory promiscuity	-	0.6466	64.66%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.7634	76.34%
Carcinogenicity (trinary)	Non-required	0.7448	74.48%
Eye corrosion	-	0.9090	90.90%
Eye irritation	-	0.7073	70.73%
Skin irritation	-	0.6229	62.29%
Skin corrosion	-	0.8271	82.71%
Ames mutagenesis	-	0.8137	81.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.8560	85.60%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.6392	63.92%
skin sensitisation	-	0.5939	59.39%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	-	0.5464	54.64%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	-	0.5615	56.15%
Acute Oral Toxicity (c)	III	0.8069	80.69%
Estrogen receptor binding	+	0.8344	83.44%
Androgen receptor binding	-	0.4846	48.46%
Thyroid receptor binding	+	0.7852	78.52%
Glucocorticoid receptor binding	-	0.5459	54.59%
Aromatase binding	+	0.5588	55.88%
PPAR gamma	+	0.8720	87.20%
Honey bee toxicity	-	0.9339	93.39%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	+	0.5262	52.62%
Fish aquatic toxicity	+	0.9094	90.94%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.21%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.74%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.79%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.39%	99.17%
CHEMBL4040	P28482	MAP kinase ERK2	90.19%	83.82%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.70%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	87.86%	94.73%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.71%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.35%	90.71%
CHEMBL2885	P07451	Carbonic anhydrase III	83.05%	87.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.99%	86.33%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.82%	97.29%

Plants that contains it

• Ononis pubescens

Cross-Links

• PubChem: 10314082
• LOTUS: LTS0270610
• wikiData: Q105266939