(6,10,10,14,15,21,21-Heptamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-9-yl) hexadec-9-enoate

Details

• Internal ID: cd6fada3-c3e4-430c-984b-6d12e4116411
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (6,10,10,14,15,21,21-heptamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-9-yl) hexadec-9-enoate
• InChI: InChI=1S/C46H76O4/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-36(47)49-35-24-25-42(6)33(41(35,4)5)23-26-43(7)38(42)37-39(50-37)46-34-31-40(2,3)27-29-45(34,32-48-46)30-28-44(43,46)8/h14-15,33-35,37-39H,9-13,16-32H2,1-8H3
• InChI Key: OVYQYKUFWPQIJF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₇₆O₄
• Molecular Weight: 693.10 g/mol
• Exact Mass: 692.57436090 g/mol
• Topological Polar Surface Area (TPSA): 48.10 Ų
• XlogP: 13.70
• Atomic LogP (AlogP): 12.18
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9914	99.14%
Caco-2	-	0.8217	82.17%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.6792	67.92%
OATP2B1 inhibitior	-	0.5661	56.61%
OATP1B1 inhibitior	+	0.7316	73.16%
OATP1B3 inhibitior	+	0.9278	92.78%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	+	0.9813	98.13%
P-glycoprotein inhibitior	+	0.7391	73.91%
P-glycoprotein substrate	+	0.5191	51.91%
CYP3A4 substrate	+	0.7329	73.29%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8570	85.70%
CYP3A4 inhibition	-	0.7950	79.50%
CYP2C9 inhibition	-	0.6916	69.16%
CYP2C19 inhibition	-	0.6784	67.84%
CYP2D6 inhibition	-	0.9211	92.11%
CYP1A2 inhibition	-	0.8070	80.70%
CYP2C8 inhibition	+	0.7303	73.03%
CYP inhibitory promiscuity	-	0.7294	72.94%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5725	57.25%
Eye corrosion	-	0.9863	98.63%
Eye irritation	-	0.8988	89.88%
Skin irritation	-	0.6782	67.82%
Skin corrosion	-	0.9387	93.87%
Ames mutagenesis	-	0.7832	78.32%
Human Ether-a-go-go-Related Gene inhibition	+	0.6849	68.49%
Micronuclear	-	0.6200	62.00%
Hepatotoxicity	-	0.7573	75.73%
skin sensitisation	-	0.7842	78.42%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.5512	55.12%
Acute Oral Toxicity (c)	III	0.5044	50.44%
Estrogen receptor binding	+	0.7396	73.96%
Androgen receptor binding	+	0.7433	74.33%
Thyroid receptor binding	-	0.5268	52.68%
Glucocorticoid receptor binding	+	0.6247	62.47%
Aromatase binding	+	0.6410	64.10%
PPAR gamma	+	0.6692	66.92%
Honey bee toxicity	-	0.7571	75.71%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.8578	85.78%
Fish aquatic toxicity	+	0.9944	99.44%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	99.16%	95.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.37%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.62%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.38%	96.09%
CHEMBL1914	P06276	Butyrylcholinesterase	97.37%	95.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.38%	97.25%
CHEMBL5255	O00206	Toll-like receptor 4	94.11%	92.50%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	93.13%	96.38%
CHEMBL2581	P07339	Cathepsin D	93.08%	98.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	92.45%	89.34%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	91.73%	82.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.50%	94.45%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	91.02%	82.69%
CHEMBL221	P23219	Cyclooxygenase-1	90.91%	90.17%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	90.54%	100.00%
CHEMBL4302	P08183	P-glycoprotein 1	90.50%	92.98%
CHEMBL4227	P25090	Lipoxin A4 receptor	89.35%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	89.23%	95.50%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	88.46%	97.47%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.92%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.64%	97.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.33%	92.62%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.17%	94.33%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	86.69%	92.86%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	84.87%	95.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.48%	99.23%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	84.21%	94.08%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	84.02%	95.71%
CHEMBL340	P08684	Cytochrome P450 3A4	83.90%	91.19%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	83.36%	89.05%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	83.27%	100.00%
CHEMBL1871	P10275	Androgen Receptor	83.19%	96.43%
CHEMBL325	Q13547	Histone deacetylase 1	83.03%	95.92%
CHEMBL220	P22303	Acetylcholinesterase	82.34%	94.45%
CHEMBL2996	Q05655	Protein kinase C delta	82.13%	97.79%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.44%	96.47%
CHEMBL299	P17252	Protein kinase C alpha	80.25%	98.03%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.23%	93.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.19%	97.14%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	80.13%	97.50%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	80.13%	96.00%

Plants that contains it

• Tagetes erecta

Cross-Links

• PubChem: 163035392
• LOTUS: LTS0249827
• wikiData: Q105201690