Coixinden B

Details

• Internal ID: d150a277-df18-4f1b-96d8-d40df6715ffd
• Taxonomy: Benzenoids > Indenes and isoindenes
• IUPAC Name: 1-(1-hydroxy-3,5-dimethoxyinden-1-yl)ethanone
• SMILES (Canonical): CC(=O)C1(C=C(C2=C1C=CC(=C2)OC)OC)O
• SMILES (Isomeric): CC(=O)C1(C=C(C2=C1C=CC(=C2)OC)OC)O
• InChI: InChI=1S/C13H14O4/c1-8(14)13(15)7-12(17-3)10-6-9(16-2)4-5-11(10)13/h4-7,15H,1-3H3
• InChI Key: BIUULCNWWFDCPG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₄O₄
• Molecular Weight: 234.25 g/mol
• Exact Mass: 234.08920892 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.47
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• 151466-74-9
• 1-(1-hydroxy-3,5-dimethoxyinden-1-yl)ethanone
• SCHEMBL9066332
• CHEBI:81380
• DTXSID201216917
• 1-Acetyl-1-hydroxy-3,5-dimethoxy-1H-indene
• C17917
• Q27155318
• 1-(1-hydroxy-3,5-dimethoxy-1H-inden-1-yl)ethan-1-one
• Ethanone, 1-(1-hydroxy-3,5-dimethoxy-1H-inden-1-yl)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9968	99.68%
Caco-2	+	0.7795	77.95%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.7500	75.00%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9414	94.14%
OATP1B3 inhibitior	+	0.9647	96.47%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.4813	48.13%
P-glycoprotein inhibitior	-	0.9085	90.85%
P-glycoprotein substrate	-	0.7746	77.46%
CYP3A4 substrate	+	0.5089	50.89%
CYP2C9 substrate	-	0.6079	60.79%
CYP2D6 substrate	-	0.7429	74.29%
CYP3A4 inhibition	+	0.5937	59.37%
CYP2C9 inhibition	-	0.9189	91.89%
CYP2C19 inhibition	-	0.6637	66.37%
CYP2D6 inhibition	-	0.8947	89.47%
CYP1A2 inhibition	+	0.5348	53.48%
CYP2C8 inhibition	-	0.8216	82.16%
CYP inhibitory promiscuity	-	0.6448	64.48%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8939	89.39%
Carcinogenicity (trinary)	Non-required	0.4708	47.08%
Eye corrosion	-	0.9403	94.03%
Eye irritation	+	0.7058	70.58%
Skin irritation	-	0.5452	54.52%
Skin corrosion	-	0.9671	96.71%
Ames mutagenesis	-	0.5354	53.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.6449	64.49%
Micronuclear	+	0.5100	51.00%
Hepatotoxicity	-	0.6499	64.99%
skin sensitisation	-	0.6916	69.16%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.6403	64.03%
Acute Oral Toxicity (c)	II	0.4627	46.27%
Estrogen receptor binding	+	0.8634	86.34%
Androgen receptor binding	+	0.5975	59.75%
Thyroid receptor binding	+	0.5669	56.69%
Glucocorticoid receptor binding	-	0.6511	65.11%
Aromatase binding	-	0.5442	54.42%
PPAR gamma	-	0.5566	55.66%
Honey bee toxicity	-	0.9358	93.58%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9299	92.99%

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	98.00%	91.11%
CHEMBL4208	P20618	Proteasome component C5	96.11%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.06%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.50%	98.95%
CHEMBL3492	P49721	Proteasome Macropain subunit	90.34%	90.24%
CHEMBL2535	P11166	Glucose transporter	89.32%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.47%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.37%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.33%	94.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.37%	96.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.77%	95.89%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.56%	82.69%

Plants that contains it

• Coix lacryma-jobi

Cross-Links

• PubChem: 9845244
• LOTUS: LTS0083683
• wikiData: Q27155318