[(1S,3R,6S,8R,11S,12S,14R,15R,16R)-6-hydroxy-15-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate

Details

• Internal ID: 0f0bbc83-d166-491a-aaa5-a18b34614a37
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
• IUPAC Name: [(1S,3R,6S,8R,11S,12S,14R,15R,16R)-6-hydroxy-15-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
• InChI: InChI=1S/C32H54O4/c1-20(10-9-14-27(3,4)35)26-22(36-21(2)33)18-30(8)24-12-11-23-28(5,6)25(34)13-15-31(23)19-32(24,31)17-16-29(26,30)7/h20,22-26,34-35H,9-19H2,1-8H3/t20-,22-,23+,24+,25+,26+,29-,30+,31-,32+/m1/s1
• InChI Key: JHDNABHKRZPKSC-PLGGWPGBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₅₄O₄
• Molecular Weight: 502.80 g/mol
• Exact Mass: 502.40221020 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 7.70
• Atomic LogP (AlogP): 6.91
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9878	98.78%
Caco-2	-	0.5895	58.95%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7962	79.62%
OATP2B1 inhibitior	-	0.5702	57.02%
OATP1B1 inhibitior	+	0.9004	90.04%
OATP1B3 inhibitior	+	0.8476	84.76%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.8374	83.74%
P-glycoprotein inhibitior	-	0.5089	50.89%
P-glycoprotein substrate	-	0.5634	56.34%
CYP3A4 substrate	+	0.6933	69.33%
CYP2C9 substrate	-	0.8214	82.14%
CYP2D6 substrate	-	0.8417	84.17%
CYP3A4 inhibition	-	0.7962	79.62%
CYP2C9 inhibition	-	0.6953	69.53%
CYP2C19 inhibition	-	0.8581	85.81%
CYP2D6 inhibition	-	0.9655	96.55%
CYP1A2 inhibition	-	0.8287	82.87%
CYP2C8 inhibition	-	0.6139	61.39%
CYP inhibitory promiscuity	-	0.8967	89.67%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.7428	74.28%
Eye corrosion	-	0.9930	99.30%
Eye irritation	-	0.9083	90.83%
Skin irritation	+	0.5707	57.07%
Skin corrosion	-	0.9512	95.12%
Ames mutagenesis	-	0.7637	76.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.7198	71.98%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	-	0.7375	73.75%
skin sensitisation	-	0.7750	77.50%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	-	0.7008	70.08%
Acute Oral Toxicity (c)	III	0.6031	60.31%
Estrogen receptor binding	+	0.7457	74.57%
Androgen receptor binding	+	0.7426	74.26%
Thyroid receptor binding	+	0.6340	63.40%
Glucocorticoid receptor binding	+	0.7285	72.85%
Aromatase binding	+	0.7228	72.28%
PPAR gamma	+	0.6062	60.62%
Honey bee toxicity	-	0.7001	70.01%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9915	99.15%

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	99.23%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.97%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	96.31%	96.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.11%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.07%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.71%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.66%	94.45%
CHEMBL3837	P07711	Cathepsin L	92.38%	96.61%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	90.27%	100.00%
CHEMBL284	P27487	Dipeptidyl peptidase IV	89.45%	95.69%
CHEMBL2996	Q05655	Protein kinase C delta	89.19%	97.79%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.10%	96.77%
CHEMBL4227	P25090	Lipoxin A4 receptor	88.43%	100.00%
CHEMBL236	P41143	Delta opioid receptor	87.55%	99.35%
CHEMBL340	P08684	Cytochrome P450 3A4	87.38%	91.19%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	86.96%	98.75%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	86.95%	95.58%
CHEMBL240	Q12809	HERG	85.93%	89.76%
CHEMBL2179	P04062	Beta-glucocerebrosidase	85.41%	85.31%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.36%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.87%	93.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.86%	93.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.79%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.09%	95.89%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.93%	97.29%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	82.78%	95.71%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.71%	96.47%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.56%	94.33%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	82.42%	91.03%
CHEMBL2514	O95665	Neurotensin receptor 2	81.75%	100.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	81.32%	95.17%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.71%	92.88%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.28%	82.69%

Plants that contains it

• Paeonia rockii

Cross-Links

• PubChem: 16112794
• NPASS: NPC280652