2,5,9,14,14-Pentamethyl-6-(5,5,6-trimethylhept-6-en-2-yl)-18-oxapentacyclo[13.2.1.01,13.02,10.05,9]octadecane

Details

• Internal ID: 161bb980-a36d-43a3-89fe-4add49ce2063
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 2,5,9,14,14-pentamethyl-6-(5,5,6-trimethylhept-6-en-2-yl)-18-oxapentacyclo[13.2.1.01,13.02,10.05,9]octadecane
• SMILES (Canonical): CC(CCC(C)(C)C(=C)C)C1CCC2(C1(CCC3(C2CCC4C35CCC(C4(C)C)O5)C)C)C
• SMILES (Isomeric): CC(CCC(C)(C)C(=C)C)C1CCC2(C1(CCC3(C2CCC4C35CCC(C4(C)C)O5)C)C)C
• InChI: InChI=1S/C32H54O/c1-21(2)27(4,5)16-13-22(3)23-14-17-30(9)25-12-11-24-28(6,7)26-15-18-32(24,33-26)31(25,10)20-19-29(23,30)8/h22-26H,1,11-20H2,2-10H3
• InChI Key: YCGKSBDRFMKJGQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₅₄O
• Molecular Weight: 454.80 g/mol
• Exact Mass: 454.417466342 g/mol
• Topological Polar Surface Area (TPSA): 9.20 Ų
• XlogP: 10.90
• Atomic LogP (AlogP): 9.21
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9957	99.57%
Caco-2	-	0.5573	55.73%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Lysosomes	0.3636	36.36%
OATP2B1 inhibitior	-	0.7186	71.86%
OATP1B1 inhibitior	+	0.8755	87.55%
OATP1B3 inhibitior	+	0.7879	78.79%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.6362	63.62%
P-glycoprotein inhibitior	-	0.5693	56.93%
P-glycoprotein substrate	-	0.6376	63.76%
CYP3A4 substrate	+	0.6448	64.48%
CYP2C9 substrate	-	0.6141	61.41%
CYP2D6 substrate	-	0.7193	71.93%
CYP3A4 inhibition	-	0.7016	70.16%
CYP2C9 inhibition	-	0.7364	73.64%
CYP2C19 inhibition	+	0.6167	61.67%
CYP2D6 inhibition	-	0.9361	93.61%
CYP1A2 inhibition	-	0.5308	53.08%
CYP2C8 inhibition	-	0.6104	61.04%
CYP inhibitory promiscuity	+	0.6399	63.99%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.5630	56.30%
Eye corrosion	-	0.9757	97.57%
Eye irritation	-	0.9089	90.89%
Skin irritation	-	0.6545	65.45%
Skin corrosion	-	0.9541	95.41%
Ames mutagenesis	-	0.6428	64.28%
Human Ether-a-go-go-Related Gene inhibition	+	0.6711	67.11%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.7267	72.67%
skin sensitisation	+	0.7077	70.77%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	-	0.6222	62.22%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.6687	66.87%
Acute Oral Toxicity (c)	III	0.7419	74.19%
Estrogen receptor binding	+	0.8073	80.73%
Androgen receptor binding	+	0.7475	74.75%
Thyroid receptor binding	+	0.7205	72.05%
Glucocorticoid receptor binding	+	0.7428	74.28%
Aromatase binding	+	0.7631	76.31%
PPAR gamma	+	0.6081	60.81%
Honey bee toxicity	-	0.6200	62.00%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9935	99.35%

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	98.02%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.33%	97.25%
CHEMBL240	Q12809	HERG	97.28%	89.76%
CHEMBL233	P35372	Mu opioid receptor	97.09%	97.93%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	94.18%	95.58%
CHEMBL2581	P07339	Cathepsin D	93.23%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.18%	96.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	91.81%	95.17%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	90.72%	91.03%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.13%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.10%	97.09%
CHEMBL2996	Q05655	Protein kinase C delta	88.50%	97.79%
CHEMBL325	Q13547	Histone deacetylase 1	88.49%	95.92%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.22%	95.89%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.92%	96.61%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	85.74%	97.31%
CHEMBL2094135	Q96BI3	Gamma-secretase	85.54%	98.05%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.97%	93.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.10%	92.62%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.64%	100.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.31%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.75%	97.14%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.56%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.50%	93.00%
CHEMBL237	P41145	Kappa opioid receptor	82.39%	98.10%
CHEMBL1937	Q92769	Histone deacetylase 2	82.34%	94.75%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.10%	93.04%
CHEMBL5103	Q969S8	Histone deacetylase 10	82.03%	90.08%
CHEMBL206	P03372	Estrogen receptor alpha	81.75%	97.64%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.58%	89.50%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.13%	96.47%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	81.01%	95.71%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	80.95%	92.50%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.86%	97.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.80%	89.00%

Plants that contains it

• Nidema boothii

Cross-Links

• PubChem: 162837092
• LOTUS: LTS0164318
• wikiData: Q104201560