1-O-(3,7,11,15-tetramethylhexadec-2-enyl) 3-O-(5,5,9-trimethyl-14-methylidene-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) propanedioate

Details

• Internal ID: 54b5490e-5407-4634-9ea8-86f29dda1a7e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: 1-O-(3,7,11,15-tetramethylhexadec-2-enyl) 3-O-(5,5,9-trimethyl-14-methylidene-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) propanedioate
• InChI: InChI=1S/C43H72O4/c1-30(2)14-10-15-31(3)16-11-17-32(4)18-12-19-33(5)23-27-46-38(44)28-39(45)47-40-34(6)35-20-21-37-42(9)25-13-24-41(7,8)36(42)22-26-43(37,40)29-35/h23,30-32,35-37,40H,6,10-22,24-29H2,1-5,7-9H3
• InChI Key: JFPUWIXCTKDILT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₇₂O₄
• Molecular Weight: 653.00 g/mol
• Exact Mass: 652.54306077 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 14.70
• Atomic LogP (AlogP): 11.82
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 17

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9934	99.34%
Caco-2	-	0.8128	81.28%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7968	79.68%
OATP2B1 inhibitior	-	0.5664	56.64%
OATP1B1 inhibitior	+	0.8644	86.44%
OATP1B3 inhibitior	+	0.8161	81.61%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.9832	98.32%
P-glycoprotein inhibitior	+	0.7535	75.35%
P-glycoprotein substrate	+	0.6278	62.78%
CYP3A4 substrate	+	0.7114	71.14%
CYP2C9 substrate	-	0.7904	79.04%
CYP2D6 substrate	-	0.8527	85.27%
CYP3A4 inhibition	-	0.8519	85.19%
CYP2C9 inhibition	-	0.6502	65.02%
CYP2C19 inhibition	-	0.7704	77.04%
CYP2D6 inhibition	-	0.9508	95.08%
CYP1A2 inhibition	-	0.8006	80.06%
CYP2C8 inhibition	+	0.6278	62.78%
CYP inhibitory promiscuity	-	0.7995	79.95%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5865	58.65%
Eye corrosion	-	0.9879	98.79%
Eye irritation	-	0.8914	89.14%
Skin irritation	-	0.5285	52.85%
Skin corrosion	-	0.9630	96.30%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6732	67.32%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	-	0.5571	55.71%
skin sensitisation	-	0.7614	76.14%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.7872	78.72%
Acute Oral Toxicity (c)	III	0.5569	55.69%
Estrogen receptor binding	+	0.7926	79.26%
Androgen receptor binding	+	0.6221	62.21%
Thyroid receptor binding	-	0.5140	51.40%
Glucocorticoid receptor binding	+	0.6726	67.26%
Aromatase binding	+	0.6343	63.43%
PPAR gamma	+	0.6398	63.98%
Honey bee toxicity	-	0.7728	77.28%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
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
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	97.75%	96.38%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.59%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.66%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.82%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.64%	96.09%
CHEMBL4227	P25090	Lipoxin A4 receptor	94.43%	100.00%
CHEMBL2581	P07339	Cathepsin D	94.42%	98.95%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	94.32%	82.69%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	92.57%	95.50%
CHEMBL1937	Q92769	Histone deacetylase 2	92.23%	94.75%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.06%	93.56%
CHEMBL340	P08684	Cytochrome P450 3A4	88.60%	91.19%
CHEMBL3437	Q16853	Amine oxidase, copper containing	86.99%	94.00%
CHEMBL237	P41145	Kappa opioid receptor	86.99%	98.10%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	86.25%	82.50%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.15%	96.47%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.11%	94.33%
CHEMBL5103	Q969S8	Histone deacetylase 10	86.10%	90.08%
CHEMBL221	P23219	Cyclooxygenase-1	85.46%	90.17%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	85.42%	97.50%
CHEMBL5028	O14672	ADAM10	85.35%	97.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.30%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.78%	99.17%
CHEMBL3524	P56524	Histone deacetylase 4	84.10%	92.97%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.04%	91.24%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	83.60%	92.88%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.51%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.48%	96.90%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.34%	93.00%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	83.10%	95.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.07%	97.09%
CHEMBL1075317	P61964	WD repeat-containing protein 5	82.60%	96.33%
CHEMBL1829	O15379	Histone deacetylase 3	82.39%	95.00%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	82.21%	89.33%
CHEMBL2474	P53582	Methionine aminopeptidase 1	81.85%	97.09%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.73%	89.50%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.44%	90.71%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	81.40%	91.03%
CHEMBL5255	O00206	Toll-like receptor 4	81.24%	92.50%
CHEMBL5646	Q6L5J4	FML2_HUMAN	80.69%	100.00%
CHEMBL2514	O95665	Neurotensin receptor 2	80.06%	100.00%

Plants that contains it

• Nardia succulenta

Cross-Links

• PubChem: 162888872
• LOTUS: LTS0073073
• wikiData: Q105126817