[7-formyl-2-hydroxy-1-(hydroxymethyl)-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-4-yl] acetate

Details

• Internal ID: 715fe9db-d2d6-468e-99c3-9775d6d030fd
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives
• IUPAC Name: [7-formyl-2-hydroxy-1-(hydroxymethyl)-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-4-yl] acetate
• InChI: InChI=1S/C17H26O5/c1-9-6-12(22-10(2)20)14-13(11(9)7-18)17(5,8-19)15(21)16(14,3)4/h7,9,12,14-15,19,21H,6,8H2,1-5H3
• InChI Key: LCAFIAWKWPMFHH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₆O₅
• Molecular Weight: 310.40 g/mol
• Exact Mass: 310.17802393 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.47
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9807	98.07%
Caco-2	+	0.6464	64.64%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8191	81.91%
OATP2B1 inhibitior	-	0.8573	85.73%
OATP1B1 inhibitior	+	0.8732	87.32%
OATP1B3 inhibitior	+	0.8631	86.31%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.7935	79.35%
P-glycoprotein inhibitior	-	0.8336	83.36%
P-glycoprotein substrate	-	0.7782	77.82%
CYP3A4 substrate	+	0.6170	61.70%
CYP2C9 substrate	-	0.7952	79.52%
CYP2D6 substrate	-	0.8979	89.79%
CYP3A4 inhibition	-	0.8865	88.65%
CYP2C9 inhibition	-	0.7443	74.43%
CYP2C19 inhibition	-	0.8947	89.47%
CYP2D6 inhibition	-	0.9504	95.04%
CYP1A2 inhibition	-	0.8024	80.24%
CYP2C8 inhibition	-	0.7807	78.07%
CYP inhibitory promiscuity	-	0.8104	81.04%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9243	92.43%
Carcinogenicity (trinary)	Non-required	0.5905	59.05%
Eye corrosion	-	0.9857	98.57%
Eye irritation	-	0.9154	91.54%
Skin irritation	-	0.6966	69.66%
Skin corrosion	-	0.9549	95.49%
Ames mutagenesis	+	0.5546	55.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.4029	40.29%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	-	0.6250	62.50%
skin sensitisation	-	0.7228	72.28%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.6428	64.28%
Acute Oral Toxicity (c)	III	0.6302	63.02%
Estrogen receptor binding	+	0.7158	71.58%
Androgen receptor binding	+	0.5215	52.15%
Thyroid receptor binding	+	0.6454	64.54%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.6887	68.87%
PPAR gamma	-	0.5367	53.67%
Honey bee toxicity	-	0.7270	72.70%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9542	95.42%

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	98.15%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.72%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.36%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	88.71%	91.19%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.50%	96.95%
CHEMBL2581	P07339	Cathepsin D	83.97%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.35%	95.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	83.11%	94.62%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.84%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.58%	91.07%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.80%	91.24%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.27%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163010005
• LOTUS: LTS0024257
• wikiData: Q104170802