(1S,3R,6S,8R,11S,12S,14S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,14-diol

Details

• Internal ID: 0b0016e5-3228-4e92-8c69-56eb71302d8c
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
• IUPAC Name: (1S,3R,6S,8R,11S,12S,14S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,14-diol
• InChI: InChI=1S/C31H52O2/c1-19(2)20(3)9-10-21(4)26-22(32)17-29(8)24-12-11-23-27(5,6)25(33)13-14-30(23)18-31(24,30)16-15-28(26,29)7/h19,21-26,32-33H,3,9-18H2,1-2,4-8H3/t21-,22+,23+,24+,25+,26+,28-,29+,30-,31+/m1/s1
• InChI Key: UGZJUGATSRFPCD-SVHBJQPBSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₅₂O₂
• Molecular Weight: 456.70 g/mol
• Exact Mass: 456.396730897 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 9.00
• Atomic LogP (AlogP): 7.39
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9960	99.60%
Caco-2	-	0.5503	55.03%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Lysosomes	0.4630	46.30%
OATP2B1 inhibitior	-	0.5754	57.54%
OATP1B1 inhibitior	+	0.8959	89.59%
OATP1B3 inhibitior	+	0.9086	90.86%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.6447	64.47%
P-glycoprotein inhibitior	-	0.6387	63.87%
P-glycoprotein substrate	-	0.6880	68.80%
CYP3A4 substrate	+	0.6350	63.50%
CYP2C9 substrate	-	0.6284	62.84%
CYP2D6 substrate	-	0.6829	68.29%
CYP3A4 inhibition	-	0.8029	80.29%
CYP2C9 inhibition	-	0.8126	81.26%
CYP2C19 inhibition	-	0.7380	73.80%
CYP2D6 inhibition	-	0.9382	93.82%
CYP1A2 inhibition	-	0.7885	78.85%
CYP2C8 inhibition	-	0.6875	68.75%
CYP inhibitory promiscuity	-	0.5608	56.08%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6392	63.92%
Eye corrosion	-	0.9902	99.02%
Eye irritation	-	0.9138	91.38%
Skin irritation	-	0.5346	53.46%
Skin corrosion	-	0.9451	94.51%
Ames mutagenesis	-	0.8015	80.15%
Human Ether-a-go-go-Related Gene inhibition	-	0.5377	53.77%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.6968	69.68%
skin sensitisation	+	0.4818	48.18%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.9750	97.50%
Nephrotoxicity	-	0.8146	81.46%
Acute Oral Toxicity (c)	III	0.4308	43.08%
Estrogen receptor binding	+	0.7892	78.92%
Androgen receptor binding	+	0.7538	75.38%
Thyroid receptor binding	+	0.6023	60.23%
Glucocorticoid receptor binding	+	0.7779	77.79%
Aromatase binding	+	0.7078	70.78%
PPAR gamma	+	0.5658	56.58%
Honey bee toxicity	-	0.7300	73.00%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9936	99.36%

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	98.96%	97.25%
CHEMBL240	Q12809	HERG	96.25%	89.76%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.03%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.97%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	94.99%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.58%	97.09%
CHEMBL3837	P07711	Cathepsin L	94.11%	96.61%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	92.18%	95.58%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.00%	94.45%
CHEMBL2581	P07339	Cathepsin D	89.52%	98.95%
CHEMBL4482	O96013	Serine/threonine-protein kinase PAK 4	89.16%	95.42%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.02%	82.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.89%	100.00%
CHEMBL237	P41145	Kappa opioid receptor	85.77%	98.10%
CHEMBL325	Q13547	Histone deacetylase 1	85.62%	95.92%
CHEMBL1937	Q92769	Histone deacetylase 2	85.17%	94.75%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.60%	92.62%
CHEMBL206	P03372	Estrogen receptor alpha	84.03%	97.64%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	83.97%	92.88%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	83.79%	96.03%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.65%	95.89%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.45%	96.77%
CHEMBL2094135	Q96BI3	Gamma-secretase	83.17%	98.05%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.76%	95.50%
CHEMBL221	P23219	Cyclooxygenase-1	82.61%	90.17%
CHEMBL3492	P49721	Proteasome Macropain subunit	82.13%	90.24%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	81.10%	91.03%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.04%	96.95%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	81.02%	94.78%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	81.02%	95.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.78%	100.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.36%	98.75%
CHEMBL5203	P33316	dUTP pyrophosphatase	80.33%	99.18%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.18%	93.00%

Plants that contains it

• Swietenia mahagoni

Cross-Links

• PubChem: 101306792
• LOTUS: LTS0024707
• wikiData: Q105272666