Botryenalol

Details

• Internal ID: 7148541b-1f88-4ccd-90e4-ea207eb363c1
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
• IUPAC Name: [(1S,3aS,4S,6R)-7-formyl-1-(hydroxymethyl)-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-4-yl] acetate
• InChI: InChI=1S/C17H26O4/c1-10-6-13(21-11(2)20)15-14(12(10)7-18)17(5,9-19)8-16(15,3)4/h7,10,13,15,19H,6,8-9H2,1-5H3/t10-,13+,15-,17-/m1/s1
• InChI Key: DSVSTMJOGQEZJX-BYLNDYCFSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₆O₄
• Molecular Weight: 294.40 g/mol
• Exact Mass: 294.18310931 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.50
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• CHEMBL477705

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9932	99.32%
Caco-2	+	0.7821	78.21%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.8627	86.27%
OATP2B1 inhibitior	-	0.8550	85.50%
OATP1B1 inhibitior	+	0.8846	88.46%
OATP1B3 inhibitior	+	0.8495	84.95%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8166	81.66%
P-glycoprotein inhibitior	-	0.8329	83.29%
P-glycoprotein substrate	-	0.7687	76.87%
CYP3A4 substrate	+	0.6027	60.27%
CYP2C9 substrate	-	0.8100	81.00%
CYP2D6 substrate	-	0.9048	90.48%
CYP3A4 inhibition	-	0.8152	81.52%
CYP2C9 inhibition	-	0.7628	76.28%
CYP2C19 inhibition	-	0.9005	90.05%
CYP2D6 inhibition	-	0.9528	95.28%
CYP1A2 inhibition	-	0.8546	85.46%
CYP2C8 inhibition	-	0.8341	83.41%
CYP inhibitory promiscuity	-	0.8592	85.92%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8856	88.56%
Carcinogenicity (trinary)	Non-required	0.5922	59.22%
Eye corrosion	-	0.9860	98.60%
Eye irritation	-	0.9001	90.01%
Skin irritation	-	0.6937	69.37%
Skin corrosion	-	0.9667	96.67%
Ames mutagenesis	+	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4439	44.39%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	-	0.5098	50.98%
skin sensitisation	-	0.6531	65.31%
Respiratory toxicity	-	0.7778	77.78%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.6646	66.46%
Acute Oral Toxicity (c)	III	0.6852	68.52%
Estrogen receptor binding	+	0.6680	66.80%
Androgen receptor binding	+	0.5819	58.19%
Thyroid receptor binding	+	0.6212	62.12%
Glucocorticoid receptor binding	-	0.5415	54.15%
Aromatase binding	-	0.7105	71.05%
PPAR gamma	-	0.5090	50.90%
Honey bee toxicity	-	0.5876	58.76%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9806	98.06%

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	97.62%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.82%	91.11%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.25%	96.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.09%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	88.71%	91.19%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.56%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.15%	95.56%
CHEMBL2581	P07339	Cathepsin D	82.42%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.28%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.14%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 15786208
• LOTUS: LTS0237305
• wikiData: Q77387141