5-(2,12-Dihydroxytridecyl)benzene-1,3-diol

Details

• Internal ID: f9c1eaee-f392-4f73-97e3-1976b9775cd0
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
• IUPAC Name: 5-(2,12-dihydroxytridecyl)benzene-1,3-diol
• SMILES (Canonical): CC(CCCCCCCCCC(CC1=CC(=CC(=C1)O)O)O)O
• SMILES (Isomeric): CC(CCCCCCCCCC(CC1=CC(=CC(=C1)O)O)O)O
• InChI: InChI=1S/C19H32O4/c1-15(20)9-7-5-3-2-4-6-8-10-17(21)11-16-12-18(22)14-19(23)13-16/h12-15,17,20-23H,2-11H2,1H3
• InChI Key: AGHYYIRUYLLBAR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₂O₄
• Molecular Weight: 324.50 g/mol
• Exact Mass: 324.23005950 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 3.89
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9646	96.46%
Caco-2	+	0.6614	66.14%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.7737	77.37%
OATP2B1 inhibitior	-	0.8541	85.41%
OATP1B1 inhibitior	+	0.9218	92.18%
OATP1B3 inhibitior	+	0.9421	94.21%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.6127	61.27%
P-glycoprotein inhibitior	-	0.8580	85.80%
P-glycoprotein substrate	-	0.7857	78.57%
CYP3A4 substrate	-	0.5727	57.27%
CYP2C9 substrate	-	0.6000	60.00%
CYP2D6 substrate	+	0.4313	43.13%
CYP3A4 inhibition	+	0.7530	75.30%
CYP2C9 inhibition	-	0.7923	79.23%
CYP2C19 inhibition	-	0.7557	75.57%
CYP2D6 inhibition	-	0.8555	85.55%
CYP1A2 inhibition	-	0.6448	64.48%
CYP2C8 inhibition	-	0.9193	91.93%
CYP inhibitory promiscuity	-	0.8055	80.55%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8111	81.11%
Carcinogenicity (trinary)	Non-required	0.7165	71.65%
Eye corrosion	-	0.9472	94.72%
Eye irritation	-	0.6043	60.43%
Skin irritation	+	0.6122	61.22%
Skin corrosion	-	0.6965	69.65%
Ames mutagenesis	-	0.9000	90.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7942	79.42%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.5166	51.66%
skin sensitisation	-	0.5790	57.90%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.5006	50.06%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.5681	56.81%
Acute Oral Toxicity (c)	III	0.8147	81.47%
Estrogen receptor binding	+	0.7243	72.43%
Androgen receptor binding	-	0.5249	52.49%
Thyroid receptor binding	+	0.7377	73.77%
Glucocorticoid receptor binding	+	0.6433	64.33%
Aromatase binding	-	0.6244	62.44%
PPAR gamma	+	0.8610	86.10%
Honey bee toxicity	-	0.9586	95.86%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.5738	57.38%
Fish aquatic toxicity	+	0.9433	94.33%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.09%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.74%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.77%	99.17%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	90.47%	97.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.18%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	88.24%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.95%	90.71%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	83.60%	97.29%
CHEMBL4040	P28482	MAP kinase ERK2	83.51%	83.82%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.38%	95.89%

Plants that contains it

• Ononis pubescens

Cross-Links

• PubChem: 162845287
• LOTUS: LTS0028045
• wikiData: Q104911768