Botryendial

Details

• Internal ID: d570f043-7e65-4de0-8d9b-077cdd8220d0
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
• IUPAC Name: [(1S,3aS,4S,6R)-1,7-diformyl-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-inden-4-yl] acetate
• InChI: InChI=1S/C17H24O4/c1-10-6-13(21-11(2)20)15-14(12(10)7-18)17(5,9-19)8-16(15,3)4/h7,9-10,13,15H,6,8H2,1-5H3/t10-,13+,15-,17-/m1/s1
• InChI Key: QWZKEROSOALLJP-BYLNDYCFSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₄O₄
• Molecular Weight: 292.40 g/mol
• Exact Mass: 292.16745924 g/mol
• Topological Polar Surface Area (TPSA): 60.40 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 2.70
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

• Botryenedial
• CHEMBL516728

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9949	99.49%
Caco-2	+	0.7757	77.57%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7868	78.68%
OATP2B1 inhibitior	-	0.8553	85.53%
OATP1B1 inhibitior	+	0.8712	87.12%
OATP1B3 inhibitior	+	0.9005	90.05%
MATE1 inhibitior	+	0.6000	60.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.7220	72.20%
P-glycoprotein inhibitior	-	0.7961	79.61%
P-glycoprotein substrate	-	0.7878	78.78%
CYP3A4 substrate	+	0.6021	60.21%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9036	90.36%
CYP3A4 inhibition	-	0.8115	81.15%
CYP2C9 inhibition	-	0.8154	81.54%
CYP2C19 inhibition	-	0.8448	84.48%
CYP2D6 inhibition	-	0.9552	95.52%
CYP1A2 inhibition	-	0.8926	89.26%
CYP2C8 inhibition	-	0.8006	80.06%
CYP inhibitory promiscuity	-	0.8447	84.47%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8373	83.73%
Carcinogenicity (trinary)	Non-required	0.5038	50.38%
Eye corrosion	-	0.9779	97.79%
Eye irritation	-	0.9349	93.49%
Skin irritation	-	0.5873	58.73%
Skin corrosion	-	0.9699	96.99%
Ames mutagenesis	+	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7132	71.32%
Micronuclear	-	0.6700	67.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	+	0.5930	59.30%
Respiratory toxicity	-	0.8222	82.22%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.6191	61.91%
Acute Oral Toxicity (c)	III	0.6988	69.88%
Estrogen receptor binding	-	0.5368	53.68%
Androgen receptor binding	+	0.5495	54.95%
Thyroid receptor binding	-	0.5658	56.58%
Glucocorticoid receptor binding	-	0.7322	73.22%
Aromatase binding	-	0.7922	79.22%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.6922	69.22%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9934	99.34%

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	96.34%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.64%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.18%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	88.52%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.26%	95.56%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	83.90%	94.08%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.89%	96.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.98%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.36%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10803586
• LOTUS: LTS0019658
• wikiData: Q77420122