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

Details

• Internal ID: 819792d1-0d94-4d62-a844-13f44df44af2
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
• IUPAC Name: [(1S,3R,6S,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] formate
• InChI: InChI=1S/C32H52O2/c1-21(2)22(3)9-10-23(4)24-13-15-30(8)26-12-11-25-28(5,6)27(34-20-33)14-16-31(25)19-32(26,31)18-17-29(24,30)7/h20-21,23-27H,3,9-19H2,1-2,4-8H3/t23-,24-,25-,26+,27+,29-,30+,31-,32+/m1/s1
• InChI Key: BWOWNRHCEVIQKW-RTKDOSKYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₅₂O₂
• Molecular Weight: 468.80 g/mol
• Exact Mass: 468.396730897 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 10.90
• Atomic LogP (AlogP): 8.60
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9968	99.68%
Caco-2	-	0.6191	61.91%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6138	61.38%
OATP2B1 inhibitior	-	0.5719	57.19%
OATP1B1 inhibitior	+	0.8492	84.92%
OATP1B3 inhibitior	-	0.4397	43.97%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.8593	85.93%
P-glycoprotein inhibitior	+	0.5761	57.61%
P-glycoprotein substrate	-	0.6263	62.63%
CYP3A4 substrate	+	0.6638	66.38%
CYP2C9 substrate	-	0.5969	59.69%
CYP2D6 substrate	-	0.8071	80.71%
CYP3A4 inhibition	-	0.8011	80.11%
CYP2C9 inhibition	-	0.8054	80.54%
CYP2C19 inhibition	+	0.6212	62.12%
CYP2D6 inhibition	-	0.9453	94.53%
CYP1A2 inhibition	-	0.7962	79.62%
CYP2C8 inhibition	+	0.5190	51.90%
CYP inhibitory promiscuity	-	0.6805	68.05%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5557	55.57%
Eye corrosion	-	0.9867	98.67%
Eye irritation	-	0.9154	91.54%
Skin irritation	-	0.5317	53.17%
Skin corrosion	-	0.9744	97.44%
Ames mutagenesis	-	0.7382	73.82%
Human Ether-a-go-go-Related Gene inhibition	+	0.7125	71.25%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	-	0.5963	59.63%
skin sensitisation	+	0.5763	57.63%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.6206	62.06%
Acute Oral Toxicity (c)	III	0.7322	73.22%
Estrogen receptor binding	+	0.8353	83.53%
Androgen receptor binding	+	0.7465	74.65%
Thyroid receptor binding	+	0.6478	64.78%
Glucocorticoid receptor binding	+	0.7954	79.54%
Aromatase binding	+	0.7407	74.07%
PPAR gamma	+	0.6834	68.34%
Honey bee toxicity	-	0.6154	61.54%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.5655	56.55%
Fish aquatic toxicity	+	1.0000	100.00%

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	99.28%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.24%	96.09%
CHEMBL240	Q12809	HERG	95.57%	89.76%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.53%	91.11%
CHEMBL3492	P49721	Proteasome Macropain subunit	93.57%	90.24%
CHEMBL3837	P07711	Cathepsin L	93.04%	96.61%
CHEMBL218	P21554	Cannabinoid CB1 receptor	92.86%	96.61%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	92.58%	95.17%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	91.34%	98.75%
CHEMBL2581	P07339	Cathepsin D	90.62%	98.95%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	89.90%	94.78%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	88.68%	92.62%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.32%	97.09%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.25%	93.00%
CHEMBL3437	Q16853	Amine oxidase, copper containing	86.22%	94.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.04%	82.69%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.45%	96.47%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.31%	95.89%
CHEMBL233	P35372	Mu opioid receptor	85.21%	97.93%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	84.40%	91.03%
CHEMBL5203	P33316	dUTP pyrophosphatase	84.28%	99.18%
CHEMBL2094135	Q96BI3	Gamma-secretase	83.44%	98.05%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.01%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.70%	95.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.04%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.78%	97.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.66%	94.45%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	81.48%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.40%	100.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.29%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.74%	96.77%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.66%	96.21%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.54%	95.50%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.45%	91.24%

Plants that contains it

• Euphorbia retusa

Cross-Links

• PubChem: 162922210
• LOTUS: LTS0106850
• wikiData: Q104947487