[13-(Acetyloxymethyl)-5,9-dimethyl-5-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]methyl 2-methylbutanoate

Details

• Internal ID: b0b93d5e-3fae-4a37-8d04-2f864fd7df95
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Villanovane, atisane, trachylobane or helvifulvane diterpenoids > Atisane diterpenoids
• IUPAC Name: [13-(acetyloxymethyl)-5,9-dimethyl-5-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]methyl 2-methylbutanoate
• InChI: InChI=1S/C27H44O4/c1-6-18(2)24(29)31-17-25(4)10-7-11-26(5)22(25)9-13-27-12-8-20(14-23(26)27)21(15-27)16-30-19(3)28/h18,20-23H,6-17H2,1-5H3
• InChI Key: YQAWWTFETHKWOL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₄O₄
• Molecular Weight: 432.60 g/mol
• Exact Mass: 432.32395988 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 7.50
• Atomic LogP (AlogP): 6.17
• H-Bond Acceptor: 4
• 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	+	0.9915	99.15%
Caco-2	+	0.5390	53.90%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6490	64.90%
OATP2B1 inhibitior	-	0.7201	72.01%
OATP1B1 inhibitior	+	0.8404	84.04%
OATP1B3 inhibitior	+	0.9573	95.73%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9265	92.65%
P-glycoprotein inhibitior	+	0.6246	62.46%
P-glycoprotein substrate	-	0.5752	57.52%
CYP3A4 substrate	+	0.6591	65.91%
CYP2C9 substrate	-	0.6079	60.79%
CYP2D6 substrate	-	0.8420	84.20%
CYP3A4 inhibition	-	0.8336	83.36%
CYP2C9 inhibition	-	0.6694	66.94%
CYP2C19 inhibition	-	0.6468	64.68%
CYP2D6 inhibition	-	0.8937	89.37%
CYP1A2 inhibition	-	0.8516	85.16%
CYP2C8 inhibition	+	0.4474	44.74%
CYP inhibitory promiscuity	-	0.6842	68.42%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.5587	55.87%
Eye corrosion	-	0.9109	91.09%
Eye irritation	-	0.8452	84.52%
Skin irritation	-	0.8922	89.22%
Skin corrosion	-	0.9875	98.75%
Ames mutagenesis	-	0.6954	69.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7227	72.27%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.6601	66.01%
skin sensitisation	-	0.9093	90.93%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.5503	55.03%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	-	0.8590	85.90%
Acute Oral Toxicity (c)	IV	0.6028	60.28%
Estrogen receptor binding	+	0.7732	77.32%
Androgen receptor binding	+	0.6242	62.42%
Thyroid receptor binding	-	0.5738	57.38%
Glucocorticoid receptor binding	+	0.7059	70.59%
Aromatase binding	+	0.5375	53.75%
PPAR gamma	+	0.5778	57.78%
Honey bee toxicity	-	0.8301	83.01%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5555	55.55%
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	99.78%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.21%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.42%	94.45%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	97.39%	96.38%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.82%	97.09%
CHEMBL237	P41145	Kappa opioid receptor	93.62%	98.10%
CHEMBL218	P21554	Cannabinoid CB1 receptor	91.61%	96.61%
CHEMBL268	P43235	Cathepsin K	90.86%	96.85%
CHEMBL236	P41143	Delta opioid receptor	90.78%	99.35%
CHEMBL226	P30542	Adenosine A1 receptor	90.75%	95.93%
CHEMBL1937	Q92769	Histone deacetylase 2	90.09%	94.75%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.93%	82.69%
CHEMBL2179	P04062	Beta-glucocerebrosidase	89.56%	85.31%
CHEMBL221	P23219	Cyclooxygenase-1	89.51%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.13%	91.11%
CHEMBL2581	P07339	Cathepsin D	88.00%	98.95%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.36%	95.50%
CHEMBL2996	Q05655	Protein kinase C delta	86.36%	97.79%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.27%	96.95%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	84.80%	92.86%
CHEMBL299	P17252	Protein kinase C alpha	84.72%	98.03%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.32%	96.77%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.12%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	83.96%	92.50%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	83.21%	97.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.33%	94.33%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.22%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	82.01%	91.19%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.95%	100.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.80%	93.04%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.47%	92.62%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	80.91%	95.71%
CHEMBL5028	O14672	ADAM10	80.80%	97.50%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.80%	96.47%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163013401
• LOTUS: LTS0015083
• wikiData: Q105352120