Tanakine

Details

• Internal ID: 0dee5c7e-c930-4a11-b861-4b53f732ed1d
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles
• IUPAC Name: 1-(1H-indol-3-yl)-3-methylbutane-2,3-diol
• SMILES (Canonical): CC(C)(C(CC1=CNC2=CC=CC=C21)O)O
• SMILES (Isomeric): CC(C)(C(CC1=CNC2=CC=CC=C21)O)O
• InChI: InChI=1S/C13H17NO2/c1-13(2,16)12(15)7-9-8-14-11-6-4-3-5-10(9)11/h3-6,8,12,14-16H,7H2,1-2H3
• InChI Key: JPRWHAIHJJJQTF-UHFFFAOYSA-N
• Popularity: 0 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): 56.20 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 1.84
• H-Bond Acceptor: 2
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

• 1-(1H-INDOL-3-YL)-3-METHYLBUTANE-2,3-DIOL
• 106449-15-4
• DTXSID60723627
• CHEBI:179206
• 1-(1H-Indol-3-yl)-3-methyl-2,3-butanediol, 9CI

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9952	99.52%
Caco-2	+	0.6229	62.29%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Lysosomes	0.4333	43.33%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9396	93.96%
OATP1B3 inhibitior	+	0.9517	95.17%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.8278	82.78%
P-glycoprotein inhibitior	-	0.9774	97.74%
P-glycoprotein substrate	-	0.8514	85.14%
CYP3A4 substrate	-	0.5569	55.69%
CYP2C9 substrate	-	0.5973	59.73%
CYP2D6 substrate	+	0.3491	34.91%
CYP3A4 inhibition	-	0.8563	85.63%
CYP2C9 inhibition	-	0.8332	83.32%
CYP2C19 inhibition	-	0.6256	62.56%
CYP2D6 inhibition	-	0.8314	83.14%
CYP1A2 inhibition	-	0.6238	62.38%
CYP2C8 inhibition	-	0.8219	82.19%
CYP inhibitory promiscuity	-	0.6479	64.79%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.6000	60.00%
Eye corrosion	-	0.9924	99.24%
Eye irritation	-	0.7822	78.22%
Skin irritation	-	0.6962	69.62%
Skin corrosion	-	0.8822	88.22%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5071	50.71%
Micronuclear	+	0.5359	53.59%
Hepatotoxicity	-	0.6176	61.76%
skin sensitisation	-	0.7093	70.93%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.7719	77.19%
Acute Oral Toxicity (c)	III	0.5970	59.70%
Estrogen receptor binding	-	0.5420	54.20%
Androgen receptor binding	-	0.8153	81.53%
Thyroid receptor binding	-	0.5873	58.73%
Glucocorticoid receptor binding	-	0.6887	68.87%
Aromatase binding	-	0.6320	63.20%
PPAR gamma	+	0.5979	59.79%
Honey bee toxicity	-	0.8707	87.07%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	-	0.6675	66.75%

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	97.54%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.39%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.03%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.51%	95.56%
CHEMBL213	P08588	Beta-1 adrenergic receptor	90.25%	95.56%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	89.78%	89.62%
CHEMBL2535	P11166	Glucose transporter	88.80%	98.75%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.65%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	85.28%	94.73%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	84.23%	94.62%
CHEMBL3192	Q9BY41	Histone deacetylase 8	83.39%	93.99%
CHEMBL3310	Q96DB2	Histone deacetylase 11	82.95%	88.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.19%	97.25%
CHEMBL1951	P21397	Monoamine oxidase A	81.91%	91.49%
CHEMBL2996	Q05655	Protein kinase C delta	80.94%	97.79%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 57357311
• LOTUS: LTS0063577
• wikiData: Q82663491