[(1S,3R,5R,6S,10R,11R,14S)-14-ethenyl-6,10,14-trimethyl-2-oxatetracyclo[9.4.0.01,3.05,10]pentadecan-6-yl]methanol

Details

• Internal ID: 86c63f66-13f0-4847-9573-3d8a00b531d6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: [(1S,3R,5R,6S,10R,11R,14S)-14-ethenyl-6,10,14-trimethyl-2-oxatetracyclo[9.4.0.01,3.05,10]pentadecan-6-yl]methanol
• InChI: InChI=1S/C20H32O2/c1-5-17(2)10-7-14-19(4)9-6-8-18(3,13-21)15(19)11-16-20(14,12-17)22-16/h5,14-16,21H,1,6-13H2,2-4H3/t14-,15+,16-,17+,18-,19+,20+/m1/s1
• InChI Key: GOKSQQGHNNTJNT-PHUPPTAPSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₂
• Molecular Weight: 304.50 g/mol
• Exact Mass: 304.240230259 g/mol
• Topological Polar Surface Area (TPSA): 32.80 Ų
• XlogP: 4.80
• Atomic LogP (AlogP): 4.33
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9880	98.80%
Caco-2	+	0.7571	75.71%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Lysosomes	0.4357	43.57%
OATP2B1 inhibitior	-	0.8550	85.50%
OATP1B1 inhibitior	+	0.8537	85.37%
OATP1B3 inhibitior	+	0.9155	91.55%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	-	0.4938	49.38%
P-glycoprotein inhibitior	-	0.8744	87.44%
P-glycoprotein substrate	-	0.8691	86.91%
CYP3A4 substrate	+	0.6202	62.02%
CYP2C9 substrate	-	0.7872	78.72%
CYP2D6 substrate	-	0.7517	75.17%
CYP3A4 inhibition	-	0.6069	60.69%
CYP2C9 inhibition	+	0.5672	56.72%
CYP2C19 inhibition	+	0.5209	52.09%
CYP2D6 inhibition	-	0.9038	90.38%
CYP1A2 inhibition	-	0.5580	55.80%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	-	0.7730	77.30%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.6914	69.14%
Eye corrosion	-	0.9563	95.63%
Eye irritation	-	0.8367	83.67%
Skin irritation	-	0.7421	74.21%
Skin corrosion	-	0.9448	94.48%
Ames mutagenesis	-	0.7224	72.24%
Human Ether-a-go-go-Related Gene inhibition	-	0.3729	37.29%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	-	0.6601	66.01%
skin sensitisation	-	0.5625	56.25%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.7479	74.79%
Acute Oral Toxicity (c)	III	0.6931	69.31%
Estrogen receptor binding	+	0.6392	63.92%
Androgen receptor binding	+	0.5836	58.36%
Thyroid receptor binding	+	0.6115	61.15%
Glucocorticoid receptor binding	+	0.6612	66.12%
Aromatase binding	+	0.5753	57.53%
PPAR gamma	-	0.5658	56.58%
Honey bee toxicity	-	0.8128	81.28%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9345	93.45%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.43%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.17%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.63%	97.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	90.32%	95.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.96%	96.61%
CHEMBL1977	P11473	Vitamin D receptor	88.92%	99.43%
CHEMBL237	P41145	Kappa opioid receptor	88.24%	98.10%
CHEMBL233	P35372	Mu opioid receptor	87.90%	97.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.05%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.16%	94.45%
CHEMBL259	P32245	Melanocortin receptor 4	85.14%	95.38%
CHEMBL221	P23219	Cyclooxygenase-1	84.44%	90.17%
CHEMBL2581	P07339	Cathepsin D	84.37%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.21%	95.89%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	83.70%	92.88%
CHEMBL206	P03372	Estrogen receptor alpha	83.47%	97.64%
CHEMBL5555	O00767	Acyl-CoA desaturase	82.69%	97.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.53%	92.62%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	82.38%	95.58%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	82.26%	100.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	81.78%	95.17%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.89%	96.21%
CHEMBL2431	P31751	Serine/threonine-protein kinase AKT2	80.82%	98.33%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.58%	95.83%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.08%	91.07%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101026877
• LOTUS: LTS0145881
• wikiData: Q105014123