[15-(3-Acetyloxy-6-hydroxy-5,6-dimethylheptan-2-yl)-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate

Details

• Internal ID: 03ae3f8b-7456-4d77-bc01-f9d35d67978d
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives
• IUPAC Name: [15-(3-acetyloxy-6-hydroxy-5,6-dimethylheptan-2-yl)-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
• SMILES (Canonical): CC(CC(C(C)C1CCC2C1(CCC3C2CC4C5(C3(CCC(C5)OC(=O)C)C)O4)C)OC(=O)C)C(C)(C)O
• SMILES (Isomeric): CC(CC(C(C)C1CCC2C1(CCC3C2CC4C5(C3(CCC(C5)OC(=O)C)C)O4)C)OC(=O)C)C(C)(C)O
• InChI: InChI=1S/C32H52O6/c1-18(29(5,6)35)15-27(37-21(4)34)19(2)24-9-10-25-23-16-28-32(38-28)17-22(36-20(3)33)11-14-31(32,8)26(23)12-13-30(24,25)7/h18-19,22-28,35H,9-17H2,1-8H3
• InChI Key: AYVRWZDFDLTZNV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₅₂O₆
• Molecular Weight: 532.80 g/mol
• Exact Mass: 532.37638937 g/mol
• Topological Polar Surface Area (TPSA): 85.40 Ų
• XlogP: 6.60
• Atomic LogP (AlogP): 6.07
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9784	97.84%
Caco-2	-	0.7667	76.67%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7346	73.46%
OATP2B1 inhibitior	-	0.5706	57.06%
OATP1B1 inhibitior	+	0.8654	86.54%
OATP1B3 inhibitior	+	0.8899	88.99%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.6897	68.97%
P-glycoprotein inhibitior	+	0.7125	71.25%
P-glycoprotein substrate	+	0.5529	55.29%
CYP3A4 substrate	+	0.7497	74.97%
CYP2C9 substrate	-	0.8114	81.14%
CYP2D6 substrate	-	0.8508	85.08%
CYP3A4 inhibition	-	0.7457	74.57%
CYP2C9 inhibition	-	0.5916	59.16%
CYP2C19 inhibition	-	0.7824	78.24%
CYP2D6 inhibition	-	0.9675	96.75%
CYP1A2 inhibition	-	0.8031	80.31%
CYP2C8 inhibition	+	0.6349	63.49%
CYP inhibitory promiscuity	-	0.9645	96.45%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7236	72.36%
Eye corrosion	-	0.9876	98.76%
Eye irritation	-	0.9242	92.42%
Skin irritation	-	0.6200	62.00%
Skin corrosion	-	0.9117	91.17%
Ames mutagenesis	+	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4358	43.58%
Micronuclear	-	0.6900	69.00%
Hepatotoxicity	-	0.5760	57.60%
skin sensitisation	-	0.8295	82.95%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.7395	73.95%
Acute Oral Toxicity (c)	III	0.4124	41.24%
Estrogen receptor binding	+	0.6988	69.88%
Androgen receptor binding	+	0.7406	74.06%
Thyroid receptor binding	-	0.5389	53.89%
Glucocorticoid receptor binding	+	0.6712	67.12%
Aromatase binding	+	0.6987	69.87%
PPAR gamma	+	0.6860	68.60%
Honey bee toxicity	-	0.6622	66.22%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9891	98.91%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.77%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.56%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.27%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.68%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.01%	85.14%
CHEMBL2581	P07339	Cathepsin D	94.06%	98.95%
CHEMBL2996	Q05655	Protein kinase C delta	93.47%	97.79%
CHEMBL204	P00734	Thrombin	91.32%	96.01%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.88%	100.00%
CHEMBL3837	P07711	Cathepsin L	89.59%	96.61%
CHEMBL3922	P50579	Methionine aminopeptidase 2	89.38%	97.28%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.24%	96.77%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.97%	97.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.56%	97.09%
CHEMBL2413	P32246	C-C chemokine receptor type 1	88.32%	89.50%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	88.05%	89.05%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.00%	96.95%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.62%	96.61%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	87.52%	96.38%
CHEMBL340	P08684	Cytochrome P450 3A4	87.17%	91.19%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.88%	93.56%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	86.21%	98.75%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.92%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.16%	95.89%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.47%	91.07%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.62%	95.50%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.08%	82.69%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	82.92%	91.03%
CHEMBL5028	O14672	ADAM10	82.64%	97.50%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	82.42%	95.36%
CHEMBL284	P27487	Dipeptidyl peptidase IV	81.74%	95.69%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.60%	94.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.46%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.30%	99.17%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.23%	92.62%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	81.01%	94.08%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	80.96%	99.17%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.86%	95.71%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.46%	96.21%
CHEMBL2094135	Q96BI3	Gamma-secretase	80.23%	98.05%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163026093
• LOTUS: LTS0230196
• wikiData: Q104921405