[7-Formyl-3-hydroxy-3-methyl-4-(2-methylprop-1-enyl)-1,2-dihydroinden-2-yl] acetate

Details

• Internal ID: ec28654d-b895-43d3-a157-ded6bbfbfe3e
• Taxonomy: Benzenoids > Indanes
• IUPAC Name: [7-formyl-3-hydroxy-3-methyl-4-(2-methylprop-1-enyl)-1,2-dihydroinden-2-yl] acetate
• SMILES (Canonical): CC(=CC1=C2C(=C(C=C1)C=O)CC(C2(C)O)OC(=O)C)C
• SMILES (Isomeric): CC(=CC1=C2C(=C(C=C1)C=O)CC(C2(C)O)OC(=O)C)C
• InChI: InChI=1S/C17H20O4/c1-10(2)7-12-5-6-13(9-18)14-8-15(21-11(3)19)17(4,20)16(12)14/h5-7,9,15,20H,8H2,1-4H3
• InChI Key: LDAQYRWFMSRIAZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₀O₄
• Molecular Weight: 288.34 g/mol
• Exact Mass: 288.13615911 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.62
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9920	99.20%
Caco-2	+	0.8025	80.25%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8324	83.24%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9116	91.16%
OATP1B3 inhibitior	+	0.8394	83.94%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.8505	85.05%
P-glycoprotein inhibitior	-	0.8283	82.83%
P-glycoprotein substrate	-	0.7852	78.52%
CYP3A4 substrate	+	0.6129	61.29%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8752	87.52%
CYP3A4 inhibition	-	0.7441	74.41%
CYP2C9 inhibition	-	0.6396	63.96%
CYP2C19 inhibition	-	0.6692	66.92%
CYP2D6 inhibition	-	0.8579	85.79%
CYP1A2 inhibition	-	0.5119	51.19%
CYP2C8 inhibition	-	0.8034	80.34%
CYP inhibitory promiscuity	-	0.7607	76.07%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5846	58.46%
Eye corrosion	-	0.9895	98.95%
Eye irritation	-	0.4891	48.91%
Skin irritation	-	0.5521	55.21%
Skin corrosion	-	0.9354	93.54%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4001	40.01%
Micronuclear	-	0.6500	65.00%
Hepatotoxicity	+	0.6324	63.24%
skin sensitisation	-	0.5805	58.05%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	+	0.7283	72.83%
Acute Oral Toxicity (c)	III	0.5627	56.27%
Estrogen receptor binding	+	0.8262	82.62%
Androgen receptor binding	-	0.6552	65.52%
Thyroid receptor binding	+	0.5139	51.39%
Glucocorticoid receptor binding	-	0.4755	47.55%
Aromatase binding	-	0.6594	65.94%
PPAR gamma	+	0.7684	76.84%
Honey bee toxicity	-	0.8076	80.76%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6255	62.55%
Fish aquatic toxicity	+	0.9937	99.37%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.55%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.42%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.29%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	92.35%	91.19%
CHEMBL2581	P07339	Cathepsin D	92.08%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.46%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.50%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.89%	89.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	83.82%	94.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.44%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.67%	100.00%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	81.54%	94.08%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73162412
• LOTUS: LTS0173783
• wikiData: Q105150126