Tanakamine

Details

• Internal ID: a3030d60-f795-41e5-ab27-bec21e2560dc
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles
• IUPAC Name: 2-(1H-indol-3-yl)-3-methylbutane-1,3-diol
• InChI: InChI=1S/C13H17NO2/c1-13(2,16)11(8-15)10-7-14-12-6-4-3-5-9(10)12/h3-7,11,14-16H,8H2,1-2H3
• InChI Key: YIOZHBVIUYOSFP-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₇NO₂
• Molecular Weight: 219.28 g/mol
• Exact Mass: 219.125928785 g/mol
• Topological Polar Surface Area (TPSA): 56.30 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 2.01
• H-Bond Acceptor: 2
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

• CHEBI:172460
• DTXSID501255162
• 106449-17-6
• (+)-2-(1H-Indol-3-yl)-3-methyl-1,3-butanediol
• 2-(1H-Indol-3-yl)-3-methyl-1,3-butanediol, 9CI
• 2-(1H-INDOL-3-YL)-3-METHYLBUTANE-1,3-DIOL

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9919	99.19%
Caco-2	+	0.6132	61.32%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Lysosomes	0.5669	56.69%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9265	92.65%
OATP1B3 inhibitior	+	0.9461	94.61%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8187	81.87%
P-glycoprotein inhibitior	-	0.9683	96.83%
P-glycoprotein substrate	-	0.8360	83.60%
CYP3A4 substrate	-	0.5461	54.61%
CYP2C9 substrate	-	0.8060	80.60%
CYP2D6 substrate	-	0.7405	74.05%
CYP3A4 inhibition	-	0.9172	91.72%
CYP2C9 inhibition	-	0.7431	74.31%
CYP2C19 inhibition	-	0.5792	57.92%
CYP2D6 inhibition	-	0.7859	78.59%
CYP1A2 inhibition	+	0.5368	53.68%
CYP2C8 inhibition	-	0.9129	91.29%
CYP inhibitory promiscuity	+	0.5559	55.59%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6208	62.08%
Eye corrosion	-	0.9887	98.87%
Eye irritation	-	0.7940	79.40%
Skin irritation	-	0.7436	74.36%
Skin corrosion	-	0.9072	90.72%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6484	64.84%
Micronuclear	-	0.5041	50.41%
Hepatotoxicity	-	0.6144	61.44%
skin sensitisation	-	0.7871	78.71%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.8449	84.49%
Acute Oral Toxicity (c)	III	0.5349	53.49%
Estrogen receptor binding	-	0.6590	65.90%
Androgen receptor binding	-	0.6295	62.95%
Thyroid receptor binding	-	0.6927	69.27%
Glucocorticoid receptor binding	-	0.8118	81.18%
Aromatase binding	-	0.7033	70.33%
PPAR gamma	+	0.5352	53.52%
Honey bee toxicity	-	0.9117	91.17%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	-	0.6433	64.33%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.85%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.77%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.76%	95.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	88.59%	94.62%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	87.96%	97.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.74%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	85.40%	94.73%
CHEMBL213	P08588	Beta-1 adrenergic receptor	84.48%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.45%	97.25%
CHEMBL2996	Q05655	Protein kinase C delta	83.85%	97.79%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	83.45%	83.10%
CHEMBL2885	P07451	Carbonic anhydrase III	83.26%	87.45%
CHEMBL3902	P09211	Glutathione S-transferase Pi	82.15%	93.81%
CHEMBL2535	P11166	Glucose transporter	81.54%	98.75%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	80.75%	94.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101417302
• LOTUS: LTS0250281
• wikiData: Q105348953