[15-(5,5-Dimethyl-6-methylideneoctan-2-yl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate

Details

• Internal ID: cd60f493-1017-47ae-8f68-89beed20ca43
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
• IUPAC Name: [15-(5,5-dimethyl-6-methylideneoctan-2-yl)-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
• InChI: InChI=1S/C35H58O2/c1-11-24(3)30(5,6)17-14-23(2)26-15-18-33(10)28-13-12-27-31(7,8)29(37-25(4)36)16-19-34(27)22-35(28,34)21-20-32(26,33)9/h23,26-29H,3,11-22H2,1-2,4-10H3
• InChI Key: UTMCOYCVYHNHLU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₈O₂
• Molecular Weight: 510.80 g/mol
• Exact Mass: 510.44368109 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 12.00
• Atomic LogP (AlogP): 9.77
• 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	+	1.0000	100.00%
Caco-2	-	0.6614	66.14%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5251	52.51%
OATP2B1 inhibitior	-	0.7073	70.73%
OATP1B1 inhibitior	+	0.8129	81.29%
OATP1B3 inhibitior	+	0.9030	90.30%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.8977	89.77%
P-glycoprotein inhibitior	+	0.6113	61.13%
P-glycoprotein substrate	-	0.5652	56.52%
CYP3A4 substrate	+	0.7010	70.10%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8527	85.27%
CYP3A4 inhibition	-	0.7619	76.19%
CYP2C9 inhibition	-	0.7709	77.09%
CYP2C19 inhibition	+	0.6577	65.77%
CYP2D6 inhibition	-	0.9241	92.41%
CYP1A2 inhibition	-	0.7947	79.47%
CYP2C8 inhibition	+	0.5454	54.54%
CYP inhibitory promiscuity	-	0.5453	54.53%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5522	55.22%
Eye corrosion	-	0.9863	98.63%
Eye irritation	-	0.8938	89.38%
Skin irritation	-	0.5874	58.74%
Skin corrosion	-	0.9742	97.42%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7112	71.12%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	-	0.6709	67.09%
skin sensitisation	+	0.5546	55.46%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.5963	59.63%
Acute Oral Toxicity (c)	III	0.7207	72.07%
Estrogen receptor binding	+	0.6857	68.57%
Androgen receptor binding	+	0.7522	75.22%
Thyroid receptor binding	+	0.5538	55.38%
Glucocorticoid receptor binding	+	0.7632	76.32%
Aromatase binding	+	0.7548	75.48%
PPAR gamma	+	0.6137	61.37%
Honey bee toxicity	-	0.6158	61.58%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5552	55.52%
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	99.53%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.21%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.36%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.90%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.30%	98.95%
CHEMBL233	P35372	Mu opioid receptor	92.06%	97.93%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	91.75%	95.71%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	90.93%	98.75%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.27%	96.95%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	89.20%	97.47%
CHEMBL236	P41143	Delta opioid receptor	88.92%	99.35%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	88.86%	89.34%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	88.25%	100.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	87.99%	89.50%
CHEMBL340	P08684	Cytochrome P450 3A4	87.28%	91.19%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.25%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.25%	82.69%
CHEMBL2996	Q05655	Protein kinase C delta	86.50%	97.79%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.26%	97.09%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	86.21%	94.78%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	85.88%	92.86%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.63%	96.61%
CHEMBL3837	P07711	Cathepsin L	85.61%	96.61%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.47%	92.62%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.36%	93.56%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	85.31%	97.29%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.38%	96.47%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.82%	96.77%
CHEMBL240	Q12809	HERG	83.41%	89.76%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.39%	93.00%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	83.17%	82.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.16%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.05%	97.14%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	81.11%	95.36%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.43%	95.50%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	80.38%	91.03%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.37%	95.71%

Plants that contains it

• Polypodium virginianum

Cross-Links

• PubChem: 14312796
• LOTUS: LTS0229725
• wikiData: Q105278872