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

Details

• Internal ID: 28ca84d3-564e-4dcd-be16-9a40dda7b225
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [(1S,3R,6S,8R,12S,15R,16R)-7,7,12,16-tetramethyl-15-(6-methylhept-1-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] formate
• InChI: InChI=1S/C31H50O2/c1-21(2)9-8-10-22(3)23-13-15-29(7)25-12-11-24-27(4,5)26(33-20-32)14-16-30(24)19-31(25,30)18-17-28(23,29)6/h20-21,23-26H,3,8-19H2,1-2,4-7H3/t23-,24+,25?,26+,28-,29+,30-,31+/m1/s1
• InChI Key: QEDQTNZVGXGFNQ-MSIUMDTJSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₅₀O₂
• Molecular Weight: 454.70 g/mol
• Exact Mass: 454.381080833 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 10.60
• Atomic LogP (AlogP): 8.35
• 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	-	0.5434	54.34%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6138	61.38%
OATP2B1 inhibitior	-	0.7123	71.23%
OATP1B1 inhibitior	+	0.8614	86.14%
OATP1B3 inhibitior	-	0.4397	43.97%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.8352	83.52%
P-glycoprotein inhibitior	-	0.4485	44.85%
P-glycoprotein substrate	-	0.5584	55.84%
CYP3A4 substrate	+	0.6729	67.29%
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	+	0.5174	51.74%
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	-	0.9010	90.10%
Skin irritation	-	0.5317	53.17%
Skin corrosion	-	0.9744	97.44%
Ames mutagenesis	-	0.7554	75.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.8529	85.29%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	-	0.6662	66.62%
skin sensitisation	+	0.5763	57.63%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.4595	45.95%
Acute Oral Toxicity (c)	III	0.7322	73.22%
Estrogen receptor binding	+	0.8565	85.65%
Androgen receptor binding	+	0.7384	73.84%
Thyroid receptor binding	+	0.6323	63.23%
Glucocorticoid receptor binding	+	0.7919	79.19%
Aromatase binding	+	0.6796	67.96%
PPAR gamma	+	0.6910	69.10%
Honey bee toxicity	-	0.7108	71.08%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5855	58.55%
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	98.34%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.68%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.89%	91.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	92.75%	82.69%
CHEMBL4302	P08183	P-glycoprotein 1	92.02%	92.98%
CHEMBL2581	P07339	Cathepsin D	91.98%	98.95%
CHEMBL240	Q12809	HERG	90.86%	89.76%
CHEMBL3492	P49721	Proteasome Macropain subunit	89.16%	90.24%
CHEMBL4227	P25090	Lipoxin A4 receptor	88.64%	100.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	88.56%	98.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.98%	95.89%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.92%	96.61%
CHEMBL5203	P33316	dUTP pyrophosphatase	86.28%	99.18%
CHEMBL3837	P07711	Cathepsin L	85.83%	96.61%
CHEMBL3437	Q16853	Amine oxidase, copper containing	85.82%	94.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.66%	96.47%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	85.47%	92.86%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.46%	95.89%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	85.44%	91.03%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	85.11%	92.88%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.53%	93.00%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	84.41%	94.78%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.93%	90.71%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	83.79%	96.38%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.24%	100.00%
CHEMBL268	P43235	Cathepsin K	83.02%	96.85%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.01%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.70%	100.00%
CHEMBL2094135	Q96BI3	Gamma-secretase	82.68%	98.05%
CHEMBL236	P41143	Delta opioid receptor	82.47%	99.35%
CHEMBL1075317	P61964	WD repeat-containing protein 5	82.43%	96.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.42%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.42%	97.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	81.10%	97.29%
CHEMBL233	P35372	Mu opioid receptor	80.73%	97.93%
CHEMBL2179	P04062	Beta-glucocerebrosidase	80.35%	85.31%

Plants that contains it

• Euphorbia retusa

Cross-Links

• PubChem: 162898922
• LOTUS: LTS0049007
• wikiData: Q105219138