Arctinol A

Details

• Internal ID: fd9d740f-2474-48e7-98f0-e77e6a02ff09
• Taxonomy: Organoheterocyclic compounds > Bi- and oligothiophenes
• IUPAC Name: [5-(5-prop-1-ynylthiophen-2-yl)thiophen-2-yl]methanol
• InChI: InChI=1S/C12H10OS2/c1-2-3-9-4-6-11(14-9)12-7-5-10(8-13)15-12/h4-7,13H,8H2,1H3
• InChI Key: APCVAJQBZZMWEY-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₀OS₂
• Molecular Weight: 234.30 g/mol
• Exact Mass: 234.01730729 g/mol
• Topological Polar Surface Area (TPSA): 76.70 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 3.34
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• 102054-38-6
• 10Q5L8L64K
• (2,2'-Bithiophene)-5-methanol, 5'-(1-propynyl)-
• (2,2'-Bithiophene)-5-methanol, 5'-(1-propyn-1-yl)-
• UNII-10Q5L8L64K
• DTXSID10144565
• Q27251156

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9880	98.80%
Caco-2	-	0.5900	59.00%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5984	59.84%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9204	92.04%
OATP1B3 inhibitior	+	0.9447	94.47%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.8495	84.95%
P-glycoprotein inhibitior	-	0.9786	97.86%
P-glycoprotein substrate	-	0.9321	93.21%
CYP3A4 substrate	-	0.6563	65.63%
CYP2C9 substrate	-	0.7924	79.24%
CYP2D6 substrate	-	0.7865	78.65%
CYP3A4 inhibition	-	0.8981	89.81%
CYP2C9 inhibition	-	0.6534	65.34%
CYP2C19 inhibition	-	0.5716	57.16%
CYP2D6 inhibition	-	0.8430	84.30%
CYP1A2 inhibition	-	0.5510	55.10%
CYP2C8 inhibition	-	0.7602	76.02%
CYP inhibitory promiscuity	+	0.6422	64.22%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.7117	71.17%
Carcinogenicity (trinary)	Danger	0.5220	52.20%
Eye corrosion	-	0.8290	82.90%
Eye irritation	-	0.7506	75.06%
Skin irritation	-	0.5798	57.98%
Skin corrosion	-	0.7967	79.67%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4405	44.05%
Micronuclear	-	0.5941	59.41%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	-	0.5904	59.04%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	-	0.5534	55.34%
Acute Oral Toxicity (c)	III	0.5568	55.68%
Estrogen receptor binding	+	0.8206	82.06%
Androgen receptor binding	+	0.5894	58.94%
Thyroid receptor binding	-	0.5135	51.35%
Glucocorticoid receptor binding	+	0.7428	74.28%
Aromatase binding	+	0.6052	60.52%
PPAR gamma	+	0.5807	58.07%
Honey bee toxicity	-	0.9707	97.07%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.7537	75.37%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL226	P30542	Adenosine A1 receptor	91.63%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.91%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	88.73%	94.73%
CHEMBL2581	P07339	Cathepsin D	87.42%	98.95%

Plants that contains it

• Arctium lappa

Cross-Links

• PubChem: 13939273
• LOTUS: LTS0201548
• wikiData: Q27251156