Tripartin

Details

• Internal ID: 4d1e7ea6-7ef2-47dd-8d68-40cad907c2a5
• Taxonomy: Benzenoids > Indanes > Indanones
• IUPAC Name: (3S)-3-(dichloromethyl)-3,4,6-trihydroxy-2H-inden-1-one
• SMILES (Canonical): C1C(=O)C2=C(C1(C(Cl)Cl)O)C(=CC(=C2)O)O
• SMILES (Isomeric): C1C(=O)C2=C([C@@]1(C(Cl)Cl)O)C(=CC(=C2)O)O
• InChI: InChI=1S/C10H8Cl2O4/c11-9(12)10(16)3-7(15)5-1-4(13)2-6(14)8(5)10/h1-2,9,13-14,16H,3H2/t10-/m0/s1
• InChI Key: MSZOGTOYLFZMMQ-JTQLQIEISA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₈Cl₂O₄
• Molecular Weight: 263.07 g/mol
• Exact Mass: 261.9799641 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.68
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

• SCHEMBL16705810
• AKOS040749678
• 1428962-73-5

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9888	98.88%
Caco-2	+	0.6319	63.19%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6241	62.41%
OATP2B1 inhibitior	-	0.8601	86.01%
OATP1B1 inhibitior	+	0.9510	95.10%
OATP1B3 inhibitior	+	0.9521	95.21%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8581	85.81%
P-glycoprotein inhibitior	-	0.9717	97.17%
P-glycoprotein substrate	-	0.9398	93.98%
CYP3A4 substrate	-	0.5395	53.95%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7328	73.28%
CYP3A4 inhibition	+	0.5840	58.40%
CYP2C9 inhibition	-	0.7675	76.75%
CYP2C19 inhibition	-	0.6566	65.66%
CYP2D6 inhibition	-	0.7958	79.58%
CYP1A2 inhibition	+	0.5389	53.89%
CYP2C8 inhibition	-	0.9146	91.46%
CYP inhibitory promiscuity	-	0.7671	76.71%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7161	71.61%
Carcinogenicity (trinary)	Non-required	0.4617	46.17%
Eye corrosion	-	0.9539	95.39%
Eye irritation	-	0.7455	74.55%
Skin irritation	+	0.6018	60.18%
Skin corrosion	-	0.8210	82.10%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7638	76.38%
Micronuclear	+	0.5719	57.19%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	+	0.4793	47.93%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.7514	75.14%
Acute Oral Toxicity (c)	III	0.6443	64.43%
Estrogen receptor binding	+	0.6047	60.47%
Androgen receptor binding	-	0.6201	62.01%
Thyroid receptor binding	+	0.5926	59.26%
Glucocorticoid receptor binding	-	0.5671	56.71%
Aromatase binding	-	0.5859	58.59%
PPAR gamma	+	0.8556	85.56%
Honey bee toxicity	-	0.8055	80.55%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.8086	80.86%

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	97.59%	91.11%
CHEMBL1929	P47989	Xanthine dehydrogenase	94.58%	96.12%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	92.18%	93.40%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.35%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.80%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.35%	99.15%
CHEMBL4208	P20618	Proteasome component C5	86.50%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.30%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.28%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.48%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.58%	86.33%
CHEMBL1937	Q92769	Histone deacetylase 2	82.04%	94.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.68%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71681128
• LOTUS: LTS0200900
• wikiData: Q77519457