methyl (1R,2S,3R,4S,9R,10R,13R,14R)-2-acetyloxy-3-butanoyloxy-5,5,9-trimethyl-15-oxo-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate

Details

• Internal ID: 48b3ba3e-fb06-4dd2-9768-86752401fbec
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
• IUPAC Name: methyl (1R,2S,3R,4S,9R,10R,13R,14R)-2-acetyloxy-3-butanoyloxy-5,5,9-trimethyl-15-oxo-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate
• InChI: InChI=1S/C27H40O8/c1-7-9-18(29)35-20-21-25(3,4)12-8-13-26(21,5)17-11-10-16(23(30)32-6)19-24(31)33-14-27(17,19)22(20)34-15(2)28/h16-17,19-22H,7-14H2,1-6H3/t16-,17-,19+,20-,21+,22-,26-,27-/m1/s1
• InChI Key: HCUWENRFXCFULR-UEZFYZMHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₀O₈
• Molecular Weight: 492.60 g/mol
• Exact Mass: 492.27231823 g/mol
• Topological Polar Surface Area (TPSA): 105.00 Ų
• XlogP: 4.80
• Atomic LogP (AlogP): 3.83
• H-Bond Acceptor: 8
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9903	99.03%
Caco-2	-	0.5443	54.43%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7601	76.01%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8114	81.14%
OATP1B3 inhibitior	+	0.9762	97.62%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.9115	91.15%
P-glycoprotein inhibitior	+	0.8304	83.04%
P-glycoprotein substrate	+	0.5585	55.85%
CYP3A4 substrate	+	0.6870	68.70%
CYP2C9 substrate	-	0.7947	79.47%
CYP2D6 substrate	-	0.8487	84.87%
CYP3A4 inhibition	-	0.7215	72.15%
CYP2C9 inhibition	-	0.6714	67.14%
CYP2C19 inhibition	-	0.6771	67.71%
CYP2D6 inhibition	-	0.9517	95.17%
CYP1A2 inhibition	-	0.9017	90.17%
CYP2C8 inhibition	+	0.5573	55.73%
CYP inhibitory promiscuity	-	0.8158	81.58%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6177	61.77%
Eye corrosion	-	0.9854	98.54%
Eye irritation	-	0.8723	87.23%
Skin irritation	-	0.7661	76.61%
Skin corrosion	-	0.9397	93.97%
Ames mutagenesis	-	0.7783	77.83%
Human Ether-a-go-go-Related Gene inhibition	+	0.6541	65.41%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	-	0.5422	54.22%
skin sensitisation	-	0.9037	90.37%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	+	0.6206	62.06%
Acute Oral Toxicity (c)	III	0.6097	60.97%
Estrogen receptor binding	+	0.8650	86.50%
Androgen receptor binding	+	0.6578	65.78%
Thyroid receptor binding	+	0.6150	61.50%
Glucocorticoid receptor binding	+	0.7822	78.22%
Aromatase binding	+	0.6267	62.67%
PPAR gamma	+	0.7256	72.56%
Honey bee toxicity	-	0.7654	76.54%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5232	52.32%
Fish aquatic toxicity	+	0.9839	98.39%

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	98.12%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.44%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.94%	97.25%
CHEMBL2581	P07339	Cathepsin D	94.97%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.40%	96.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	92.00%	95.17%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	91.49%	92.62%
CHEMBL5255	O00206	Toll-like receptor 4	90.53%	92.50%
CHEMBL340	P08684	Cytochrome P450 3A4	90.15%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.13%	97.09%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	89.89%	94.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.47%	96.77%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	88.26%	96.38%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	88.08%	82.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	87.29%	93.00%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	86.51%	97.47%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.12%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.61%	95.56%
CHEMBL3922	P50579	Methionine aminopeptidase 2	83.72%	97.28%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.44%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.01%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.92%	95.50%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.71%	95.50%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.62%	89.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 15818338
• LOTUS: LTS0104429
• wikiData: Q105026004