hyrtiosin A

Details

• Internal ID: 38f3869e-b2cc-4d5b-8365-659c9db13e34
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Hydroxyindoles
• IUPAC Name: 2-hydroxy-1-(5-hydroxy-1H-indol-3-yl)ethanone
• InChI: InChI=1S/C10H9NO3/c12-5-10(14)8-4-11-9-2-1-6(13)3-7(8)9/h1-4,11-13H,5H2
• InChI Key: KJJURYMJNKFPSP-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₉NO₃
• Molecular Weight: 191.18 g/mol
• Exact Mass: 191.058243149 g/mol
• Topological Polar Surface Area (TPSA): 73.30 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 1.05
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

• CHEMBL505766
• BDBM50276440
• InChI=1/C10H9NO3/c12-5-10(14)8-4-11-9-2-1-6(13)3-7(8)9/h1-4,11-13H,5H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9965	99.65%
Caco-2	-	0.5844	58.44%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7165	71.65%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8883	88.83%
OATP1B3 inhibitior	+	0.9425	94.25%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8849	88.49%
P-glycoprotein inhibitior	-	0.9875	98.75%
P-glycoprotein substrate	-	0.6483	64.83%
CYP3A4 substrate	-	0.6137	61.37%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8425	84.25%
CYP3A4 inhibition	-	0.9323	93.23%
CYP2C9 inhibition	-	0.8392	83.92%
CYP2C19 inhibition	-	0.8724	87.24%
CYP2D6 inhibition	-	0.8922	89.22%
CYP1A2 inhibition	+	0.6000	60.00%
CYP2C8 inhibition	-	0.7378	73.78%
CYP inhibitory promiscuity	-	0.6964	69.64%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5355	53.55%
Eye corrosion	-	0.9906	99.06%
Eye irritation	+	0.9423	94.23%
Skin irritation	-	0.7700	77.00%
Skin corrosion	-	0.9443	94.43%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7808	78.08%
Micronuclear	+	0.6840	68.40%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	-	0.8200	82.00%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.6977	69.77%
Acute Oral Toxicity (c)	III	0.5794	57.94%
Estrogen receptor binding	-	0.6889	68.89%
Androgen receptor binding	-	0.6692	66.92%
Thyroid receptor binding	-	0.5695	56.95%
Glucocorticoid receptor binding	+	0.6226	62.26%
Aromatase binding	-	0.5583	55.83%
PPAR gamma	+	0.5463	54.63%
Honey bee toxicity	-	0.9551	95.51%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.8000	80.00%
Fish aquatic toxicity	-	0.8450	84.50%

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	97.53%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.29%	94.45%
CHEMBL2581	P07339	Cathepsin D	90.18%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.81%	96.09%
CHEMBL2535	P11166	Glucose transporter	89.79%	98.75%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	87.91%	91.71%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	83.09%	89.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.03%	89.00%
CHEMBL3310	Q96DB2	Histone deacetylase 11	81.88%	88.56%
CHEMBL1937	Q92769	Histone deacetylase 2	81.73%	94.75%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	81.72%	92.67%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.26%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.02%	95.56%
CHEMBL2996	Q05655	Protein kinase C delta	80.39%	97.79%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 5324533
• LOTUS: LTS0268658
• wikiData: Q105141873