2-(16-Acetyloxy-1,5,11,14,14-pentamethyl-7-oxo-2,6,13-trioxatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4-dien-12-yl)acetic acid

Details

• Internal ID: d9a1d22e-8e23-42db-b4fe-25a5947933bc
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 2-(16-acetyloxy-1,5,11,14,14-pentamethyl-7-oxo-2,6,13-trioxatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4-dien-12-yl)acetic acid
• InChI: InChI=1S/C23H30O8/c1-11-7-14-13(20(27)28-11)8-16-22(5,30-14)10-15(29-12(2)24)19-21(3,4)31-17(9-18(25)26)23(16,19)6/h7,15-17,19H,8-10H2,1-6H3,(H,25,26)
• InChI Key: SROITTFLAOXWQV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₀O₈
• Molecular Weight: 434.50 g/mol
• Exact Mass: 434.19406791 g/mol
• Topological Polar Surface Area (TPSA): 108.00 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.87
• H-Bond Acceptor: 7
• 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	+	0.9887	98.87%
Caco-2	+	0.5408	54.08%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7717	77.17%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8871	88.71%
OATP1B3 inhibitior	+	0.7891	78.91%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.8198	81.98%
P-glycoprotein inhibitior	+	0.6348	63.48%
P-glycoprotein substrate	-	0.5589	55.89%
CYP3A4 substrate	+	0.6685	66.85%
CYP2C9 substrate	-	0.5684	56.84%
CYP2D6 substrate	-	0.8801	88.01%
CYP3A4 inhibition	-	0.6651	66.51%
CYP2C9 inhibition	-	0.7255	72.55%
CYP2C19 inhibition	-	0.8253	82.53%
CYP2D6 inhibition	-	0.9335	93.35%
CYP1A2 inhibition	-	0.7849	78.49%
CYP2C8 inhibition	+	0.5576	55.76%
CYP inhibitory promiscuity	-	0.9202	92.02%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5733	57.33%
Eye corrosion	-	0.9911	99.11%
Eye irritation	-	0.8997	89.97%
Skin irritation	-	0.7378	73.78%
Skin corrosion	-	0.9346	93.46%
Ames mutagenesis	-	0.7088	70.88%
Human Ether-a-go-go-Related Gene inhibition	-	0.4718	47.18%
Micronuclear	-	0.6841	68.41%
Hepatotoxicity	-	0.5412	54.12%
skin sensitisation	-	0.8407	84.07%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.6201	62.01%
Acute Oral Toxicity (c)	I	0.3389	33.89%
Estrogen receptor binding	+	0.8359	83.59%
Androgen receptor binding	+	0.7032	70.32%
Thyroid receptor binding	+	0.5716	57.16%
Glucocorticoid receptor binding	+	0.8523	85.23%
Aromatase binding	+	0.6933	69.33%
PPAR gamma	+	0.7061	70.61%
Honey bee toxicity	-	0.7966	79.66%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.6050	60.50%
Fish aquatic toxicity	+	0.9948	99.48%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.40%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.89%	86.33%
CHEMBL2581	P07339	Cathepsin D	95.27%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.37%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.61%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.57%	95.56%
CHEMBL3922	P50579	Methionine aminopeptidase 2	85.90%	97.28%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.82%	89.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.58%	93.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.32%	94.80%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.36%	96.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.14%	99.23%
CHEMBL5028	O14672	ADAM10	81.62%	97.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.53%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	80.66%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163077461
• LOTUS: LTS0017920
• wikiData: Q104197577