Pterosin J

Details

• Internal ID: e7dfd9bd-a4e8-417c-aec4-be78bb0e5aeb
• Taxonomy: Benzenoids > Indanes > Indanones
• IUPAC Name: 6-(2-chloroethyl)-3-hydroxy-2,5,7-trimethyl-2,3-dihydroinden-1-one
• SMILES (Canonical): CC1C(C2=C(C1=O)C(=C(C(=C2)C)CCCl)C)O
• SMILES (Isomeric): CC1C(C2=C(C1=O)C(=C(C(=C2)C)CCCl)C)O
• InChI: InChI=1S/C14H17ClO2/c1-7-6-11-12(8(2)10(7)4-5-15)14(17)9(3)13(11)16/h6,9,13,16H,4-5H2,1-3H3
• InChI Key: QKHXGZXWZRQICQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₇ClO₂
• Molecular Weight: 252.73 g/mol
• Exact Mass: 252.0917075 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.95
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• 6-(2-Chloroethyl)-3-hydroxy-2,5,7-trimethyl-1-indanone
• 6-(2-Chloroethyl)-2,3-dihydro-3-hydroxy-2,5,7-trimethyl-1H-inden-1-one
• 6-(2-chloroethyl)-3-hydroxy-2,5,7-trimethyl-2,3-dihydro-1H-inden-1-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8612	86.12%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7441	74.41%
OATP2B1 inhibitior	-	0.8558	85.58%
OATP1B1 inhibitior	+	0.8537	85.37%
OATP1B3 inhibitior	+	0.9426	94.26%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.8485	84.85%
P-glycoprotein inhibitior	-	0.9351	93.51%
P-glycoprotein substrate	-	0.8590	85.90%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.7853	78.53%
CYP2D6 substrate	-	0.7818	78.18%
CYP3A4 inhibition	-	0.8996	89.96%
CYP2C9 inhibition	-	0.8295	82.95%
CYP2C19 inhibition	-	0.6800	68.00%
CYP2D6 inhibition	-	0.9093	90.93%
CYP1A2 inhibition	+	0.8172	81.72%
CYP2C8 inhibition	-	0.8162	81.62%
CYP inhibitory promiscuity	-	0.8753	87.53%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7144	71.44%
Carcinogenicity (trinary)	Non-required	0.6615	66.15%
Eye corrosion	-	0.8687	86.87%
Eye irritation	-	0.5482	54.82%
Skin irritation	+	0.5066	50.66%
Skin corrosion	-	0.6876	68.76%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8151	81.51%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	+	0.6382	63.82%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.5947	59.47%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.5776	57.76%
Acute Oral Toxicity (c)	III	0.6520	65.20%
Estrogen receptor binding	-	0.5996	59.96%
Androgen receptor binding	-	0.6086	60.86%
Thyroid receptor binding	+	0.5928	59.28%
Glucocorticoid receptor binding	-	0.5890	58.90%
Aromatase binding	-	0.8710	87.10%
PPAR gamma	+	0.5862	58.62%
Honey bee toxicity	-	0.9329	93.29%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9094	90.94%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.30%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.04%	91.11%
CHEMBL240	Q12809	HERG	90.53%	89.76%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.19%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.79%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.64%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.61%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	84.03%	94.73%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.89%	96.95%
CHEMBL1871	P10275	Androgen Receptor	80.94%	96.43%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.81%	97.21%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	80.16%	86.00%

Plants that contains it

• Pteris tremula

Cross-Links

• PubChem: 5320786
• LOTUS: LTS0176451
• wikiData: Q105223124