Acetyl botryenaloate

Details

• Internal ID: 9b88483c-2775-46d5-a636-4a883c6e8b56
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives
• IUPAC Name: (1S,3aS,4S,6R)-4-acetyloxy-7-formyl-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-indene-1-carboxylic acid
• SMILES (Canonical): CC1CC(C2C(=C1C=O)C(CC2(C)C)(C)C(=O)O)OC(=O)C
• SMILES (Isomeric): C[C@@H]1C[C@@H]([C@@H]2C(=C1C=O)[C@@](CC2(C)C)(C)C(=O)O)OC(=O)C
• InChI: InChI=1S/C17H24O5/c1-9-6-12(22-10(2)19)14-13(11(9)7-18)17(5,15(20)21)8-16(14,3)4/h7,9,12,14H,6,8H2,1-5H3,(H,20,21)/t9-,12+,14-,17+/m1/s1
• InChI Key: WJDMOSUZDQFRMJ-QJKURVHFSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₄O₅
• Molecular Weight: 308.40 g/mol
• Exact Mass: 308.16237386 g/mol
• Topological Polar Surface Area (TPSA): 80.70 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 2.59
• 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	+	0.9940	99.40%
Caco-2	+	0.6242	62.42%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8562	85.62%
OATP2B1 inhibitior	-	0.8548	85.48%
OATP1B1 inhibitior	+	0.8791	87.91%
OATP1B3 inhibitior	+	0.8394	83.94%
MATE1 inhibitior	-	0.6400	64.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.9352	93.52%
P-glycoprotein inhibitior	-	0.8890	88.90%
P-glycoprotein substrate	-	0.7709	77.09%
CYP3A4 substrate	+	0.5807	58.07%
CYP2C9 substrate	-	0.8062	80.62%
CYP2D6 substrate	-	0.9106	91.06%
CYP3A4 inhibition	-	0.8650	86.50%
CYP2C9 inhibition	-	0.8279	82.79%
CYP2C19 inhibition	-	0.9202	92.02%
CYP2D6 inhibition	-	0.9591	95.91%
CYP1A2 inhibition	-	0.8840	88.40%
CYP2C8 inhibition	-	0.7536	75.36%
CYP inhibitory promiscuity	-	0.9336	93.36%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8856	88.56%
Carcinogenicity (trinary)	Non-required	0.5380	53.80%
Eye corrosion	-	0.9856	98.56%
Eye irritation	-	0.8237	82.37%
Skin irritation	-	0.5493	54.93%
Skin corrosion	-	0.9598	95.98%
Ames mutagenesis	+	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4539	45.39%
Micronuclear	-	0.7100	71.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	+	0.5085	50.85%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	+	0.6921	69.21%
Acute Oral Toxicity (c)	III	0.6077	60.77%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	+	0.5872	58.72%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.6088	60.88%
Aromatase binding	-	0.8011	80.11%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.7676	76.76%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6955	69.55%
Fish aquatic toxicity	+	0.9912	99.12%

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	96.18%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.50%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	91.23%	91.19%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.51%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.15%	95.56%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	88.11%	94.08%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	87.64%	94.62%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.78%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.16%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 15786209
• LOTUS: LTS0111943
• wikiData: Q77279973