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

Details

• Internal ID: 63bda00e-2cf5-485a-9eb7-4c248fdf30d8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R)-5,5-dimethoxypentan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
• InChI: InChI=1S/C31H52O4/c1-20(9-12-26(33-7)34-8)22-13-15-29(6)24-11-10-23-27(3,4)25(35-21(2)32)14-16-30(23)19-31(24,30)18-17-28(22,29)5/h20,22-26H,9-19H2,1-8H3/t20-,22-,23+,24+,25+,28-,29+,30-,31+/m1/s1
• InChI Key: YCEMGPUWGFJIFS-CHIINMNOSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₅₂O₄
• Molecular Weight: 488.70 g/mol
• Exact Mass: 488.38656014 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 8.40
• Atomic LogP (AlogP): 7.39
• H-Bond Acceptor: 4
• 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	+	0.9913	99.13%
Caco-2	-	0.6518	65.18%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7313	73.13%
OATP2B1 inhibitior	-	0.7086	70.86%
OATP1B1 inhibitior	+	0.7994	79.94%
OATP1B3 inhibitior	+	0.9209	92.09%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.6809	68.09%
P-glycoprotein inhibitior	+	0.6137	61.37%
P-glycoprotein substrate	-	0.6866	68.66%
CYP3A4 substrate	+	0.6741	67.41%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8624	86.24%
CYP3A4 inhibition	-	0.7878	78.78%
CYP2C9 inhibition	-	0.6472	64.72%
CYP2C19 inhibition	-	0.8233	82.33%
CYP2D6 inhibition	-	0.9599	95.99%
CYP1A2 inhibition	-	0.9178	91.78%
CYP2C8 inhibition	-	0.6553	65.53%
CYP inhibitory promiscuity	-	0.8997	89.97%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9320	93.20%
Carcinogenicity (trinary)	Non-required	0.7051	70.51%
Eye corrosion	-	0.9860	98.60%
Eye irritation	-	0.8823	88.23%
Skin irritation	-	0.6418	64.18%
Skin corrosion	-	0.9700	97.00%
Ames mutagenesis	-	0.7728	77.28%
Human Ether-a-go-go-Related Gene inhibition	+	0.6794	67.94%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	-	0.6392	63.92%
skin sensitisation	-	0.7768	77.68%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.5885	58.85%
Acute Oral Toxicity (c)	III	0.6929	69.29%
Estrogen receptor binding	+	0.7605	76.05%
Androgen receptor binding	+	0.7607	76.07%
Thyroid receptor binding	+	0.5452	54.52%
Glucocorticoid receptor binding	+	0.7059	70.59%
Aromatase binding	+	0.7491	74.91%
PPAR gamma	+	0.6711	67.11%
Honey bee toxicity	-	0.6324	63.24%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6555	65.55%
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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.01%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.11%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.06%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.97%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	91.14%	91.19%
CHEMBL2581	P07339	Cathepsin D	89.47%	98.95%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	87.23%	93.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	86.18%	98.75%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	85.18%	95.71%
CHEMBL3837	P07711	Cathepsin L	83.82%	96.61%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	83.58%	97.47%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.52%	95.89%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	83.46%	94.78%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.42%	100.00%
CHEMBL233	P35372	Mu opioid receptor	83.40%	97.93%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	83.34%	95.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.33%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.96%	92.62%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.85%	89.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.70%	96.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.01%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.28%	95.89%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.18%	96.47%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.15%	82.69%

Plants that contains it

• Euphorbia oxyphylla

Cross-Links

• PubChem: 162850868
• LOTUS: LTS0026839
• wikiData: Q105346225