[7,7,12,16-Tetramethyl-15-(6-methylhept-6-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate

Details

• Internal ID: 5ae3f220-3eef-431d-877e-e1ed47e6e019
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
• IUPAC Name: [7,7,12,16-tetramethyl-15-(6-methylhept-6-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
• InChI: InChI=1S/C32H52O2/c1-21(2)10-9-11-22(3)24-14-16-30(8)26-13-12-25-28(5,6)27(34-23(4)33)15-17-31(25)20-32(26,31)19-18-29(24,30)7/h22,24-27H,1,9-20H2,2-8H3
• InChI Key: YIDOUQUPENRJGV-UHFFFAOYSA-N
• Popularity: 0 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: 10.70
• Atomic LogP (AlogP): 8.74
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9968	99.68%
Caco-2	-	0.6097	60.97%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6138	61.38%
OATP2B1 inhibitior	-	0.7049	70.49%
OATP1B1 inhibitior	+	0.8055	80.55%
OATP1B3 inhibitior	-	0.4397	43.97%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.8227	82.27%
P-glycoprotein inhibitior	-	0.4658	46.58%
P-glycoprotein substrate	-	0.6327	63.27%
CYP3A4 substrate	+	0.6873	68.73%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8527	85.27%
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	-	0.5773	57.73%
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	-	0.8764	87.64%
Skin irritation	-	0.5317	53.17%
Skin corrosion	-	0.9744	97.44%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7766	77.66%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	-	0.7392	73.92%
skin sensitisation	+	0.5763	57.63%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.5985	59.85%
Acute Oral Toxicity (c)	III	0.7322	73.22%
Estrogen receptor binding	+	0.7920	79.20%
Androgen receptor binding	+	0.7575	75.75%
Thyroid receptor binding	+	0.5424	54.24%
Glucocorticoid receptor binding	+	0.7901	79.01%
Aromatase binding	+	0.7812	78.12%
PPAR gamma	+	0.6760	67.60%
Honey bee toxicity	-	0.6774	67.74%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6555	65.55%
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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.19%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.78%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.57%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.50%	94.45%
CHEMBL2581	P07339	Cathepsin D	93.78%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	90.10%	91.19%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	89.72%	93.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	88.81%	100.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	88.28%	98.75%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	88.21%	95.71%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.64%	82.69%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.57%	95.89%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.14%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.25%	99.17%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.62%	96.47%
CHEMBL3492	P49721	Proteasome Macropain subunit	83.04%	90.24%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	82.86%	82.50%
CHEMBL2996	Q05655	Protein kinase C delta	82.84%	97.79%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.70%	97.29%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	82.66%	95.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.36%	93.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.19%	96.95%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	81.98%	94.78%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	81.95%	97.47%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.89%	94.33%
CHEMBL233	P35372	Mu opioid receptor	81.85%	97.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.76%	95.89%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.60%	91.24%
CHEMBL3437	Q16853	Amine oxidase, copper containing	81.04%	94.00%
CHEMBL1075317	P61964	WD repeat-containing protein 5	80.97%	96.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.82%	100.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	80.76%	92.86%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.68%	89.50%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	80.52%	95.58%

Plants that contains it

• Artocarpus chama

Cross-Links

• PubChem: 14314568
• LOTUS: LTS0244967
• wikiData: Q105348780