Methyl 3-[12-ethenyl-11-hydroxy-4,8-dimethyl-5-(6-methyl-5-oxohept-6-en-2-yl)-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoate

Details

• Internal ID: 069afd11-5430-4f05-8692-092b76dce59a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: methyl 3-[12-ethenyl-11-hydroxy-4,8-dimethyl-5-(6-methyl-5-oxohept-6-en-2-yl)-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoate
• InChI: InChI=1S/C30H46O4/c1-8-21-24(32)17-25-28(6)13-11-22(20(4)9-10-23(31)19(2)3)27(28,5)15-16-30(25)18-29(21,30)14-12-26(33)34-7/h8,20-22,24-25,32H,1-2,9-18H2,3-7H3
• InChI Key: RFGUXAMCGPFGKB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₆O₄
• Molecular Weight: 470.70 g/mol
• Exact Mass: 470.33960994 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 6.70
• Atomic LogP (AlogP): 6.28
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9852	98.52%
Caco-2	-	0.6366	63.66%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7149	71.49%
OATP2B1 inhibitior	-	0.7051	70.51%
OATP1B1 inhibitior	+	0.8255	82.55%
OATP1B3 inhibitior	+	0.8124	81.24%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.7271	72.71%
BSEP inhibitior	+	0.9271	92.71%
P-glycoprotein inhibitior	-	0.4869	48.69%
P-glycoprotein substrate	+	0.6321	63.21%
CYP3A4 substrate	+	0.6989	69.89%
CYP2C9 substrate	-	0.7939	79.39%
CYP2D6 substrate	-	0.8742	87.42%
CYP3A4 inhibition	-	0.6539	65.39%
CYP2C9 inhibition	-	0.7460	74.60%
CYP2C19 inhibition	-	0.8719	87.19%
CYP2D6 inhibition	-	0.9390	93.90%
CYP1A2 inhibition	-	0.7631	76.31%
CYP2C8 inhibition	+	0.5336	53.36%
CYP inhibitory promiscuity	-	0.8806	88.06%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.7116	71.16%
Eye corrosion	-	0.9934	99.34%
Eye irritation	-	0.9412	94.12%
Skin irritation	+	0.5733	57.33%
Skin corrosion	-	0.9525	95.25%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4161	41.61%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	-	0.6368	63.68%
skin sensitisation	-	0.7939	79.39%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	-	0.7765	77.65%
Acute Oral Toxicity (c)	III	0.5675	56.75%
Estrogen receptor binding	+	0.7113	71.13%
Androgen receptor binding	+	0.7594	75.94%
Thyroid receptor binding	+	0.6077	60.77%
Glucocorticoid receptor binding	+	0.7952	79.52%
Aromatase binding	+	0.6962	69.62%
PPAR gamma	+	0.6169	61.69%
Honey bee toxicity	-	0.6108	61.08%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9967	99.67%

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	98.78%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.55%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.22%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.65%	94.45%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	93.94%	95.71%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	93.54%	91.24%
CHEMBL340	P08684	Cytochrome P450 3A4	92.80%	91.19%
CHEMBL4227	P25090	Lipoxin A4 receptor	91.68%	100.00%
CHEMBL3437	Q16853	Amine oxidase, copper containing	91.64%	94.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	90.28%	95.17%
CHEMBL221	P23219	Cyclooxygenase-1	90.07%	90.17%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	89.92%	91.07%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	88.90%	94.33%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.76%	82.69%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	88.64%	91.03%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	88.47%	98.75%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.37%	95.89%
CHEMBL2413	P32246	C-C chemokine receptor type 1	87.36%	89.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.79%	93.56%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.57%	95.50%
CHEMBL237	P41145	Kappa opioid receptor	86.06%	98.10%
CHEMBL3837	P07711	Cathepsin L	85.50%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.14%	97.09%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	84.80%	95.58%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.67%	93.03%
CHEMBL2179	P04062	Beta-glucocerebrosidase	84.36%	85.31%
CHEMBL2996	Q05655	Protein kinase C delta	84.16%	97.79%
CHEMBL2581	P07339	Cathepsin D	83.97%	98.95%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.62%	92.62%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	82.75%	85.30%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	82.28%	99.17%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	82.10%	89.05%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.45%	99.17%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	81.21%	95.36%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.44%	96.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.40%	89.34%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.39%	96.90%
CHEMBL240	Q12809	HERG	80.04%	89.76%

Plants that contains it

• Stenostomum acutatum

Cross-Links

• PubChem: 162955156
• LOTUS: LTS0248020
• wikiData: Q105235403