Methyl acetyl botryenaloate

Details

• Internal ID: bd7446c8-60d7-40cb-b555-eb6463dfab60
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives
• IUPAC Name: methyl (1S,3aS,4S,6R)-4-acetyloxy-7-formyl-1,3,3,6-tetramethyl-3a,4,5,6-tetrahydro-2H-indene-1-carboxylate
• SMILES (Canonical): CC1CC(C2C(=C1C=O)C(CC2(C)C)(C)C(=O)OC)OC(=O)C
• SMILES (Isomeric): C[C@@H]1C[C@@H]([C@@H]2C(=C1C=O)[C@@](CC2(C)C)(C)C(=O)OC)OC(=O)C
• InChI: InChI=1S/C18H26O5/c1-10-7-13(23-11(2)20)15-14(12(10)8-19)18(5,16(21)22-6)9-17(15,3)4/h8,10,13,15H,7,9H2,1-6H3/t10-,13+,15-,18+/m1/s1
• InChI Key: DTOKLDYIEIAPKT-NQQLIQJQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₆O₅
• Molecular Weight: 322.40 g/mol
• Exact Mass: 322.17802393 g/mol
• Topological Polar Surface Area (TPSA): 69.70 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 2.68
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9941	99.41%
Caco-2	+	0.7217	72.17%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7944	79.44%
OATP2B1 inhibitior	-	0.8574	85.74%
OATP1B1 inhibitior	+	0.8831	88.31%
OATP1B3 inhibitior	+	0.9292	92.92%
MATE1 inhibitior	+	0.6000	60.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8018	80.18%
P-glycoprotein inhibitior	-	0.6883	68.83%
P-glycoprotein substrate	-	0.6692	66.92%
CYP3A4 substrate	+	0.6150	61.50%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9036	90.36%
CYP3A4 inhibition	-	0.7831	78.31%
CYP2C9 inhibition	-	0.8191	81.91%
CYP2C19 inhibition	-	0.8733	87.33%
CYP2D6 inhibition	-	0.9572	95.72%
CYP1A2 inhibition	-	0.8844	88.44%
CYP2C8 inhibition	-	0.7684	76.84%
CYP inhibitory promiscuity	-	0.8593	85.93%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8093	80.93%
Carcinogenicity (trinary)	Non-required	0.5296	52.96%
Eye corrosion	-	0.9790	97.90%
Eye irritation	-	0.8719	87.19%
Skin irritation	-	0.6646	66.46%
Skin corrosion	-	0.9755	97.55%
Ames mutagenesis	+	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4413	44.13%
Micronuclear	-	0.6700	67.00%
Hepatotoxicity	-	0.5966	59.66%
skin sensitisation	+	0.4778	47.78%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	+	0.6455	64.55%
Acute Oral Toxicity (c)	III	0.6581	65.81%
Estrogen receptor binding	+	0.6620	66.20%
Androgen receptor binding	+	0.6399	63.99%
Thyroid receptor binding	+	0.5166	51.66%
Glucocorticoid receptor binding	-	0.5678	56.78%
Aromatase binding	-	0.7321	73.21%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.6690	66.90%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9863	98.63%

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	96.89%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.52%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.44%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	91.34%	91.19%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.83%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.94%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.81%	95.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.78%	91.07%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.53%	94.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101688438
• LOTUS: LTS0212746
• wikiData: Q77560295