1-(1,4-Dimethyl-2,8-dioxabicyclo[3.2.1]octan-4-yl)-3-(1-methyl-14-propan-2-yl-12-azatetracyclo[8.6.0.02,13.03,7]hexadecan-2-yl)propan-1-one

Details

• Internal ID: 02cf4a5e-b90d-4f9e-9c23-0c51000d019b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 1-(1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-4-yl)-3-(1-methyl-14-propan-2-yl-12-azatetracyclo[8.6.0.02,13.03,7]hexadecan-2-yl)propan-1-one
• SMILES (Canonical): CC(C)C1CCC2(C3CCC4CCCC4C2(C1NC3)CCC(=O)C5(COC6(CCC5O6)C)C)C
• SMILES (Isomeric): CC(C)C1CCC2(C3CCC4CCCC4C2(C1NC3)CCC(=O)C5(COC6(CCC5O6)C)C)C
• InChI: InChI=1S/C30H49NO3/c1-19(2)22-11-14-28(4)21-10-9-20-7-6-8-23(20)30(28,26(22)31-17-21)16-12-24(32)27(3)18-33-29(5)15-13-25(27)34-29/h19-23,25-26,31H,6-18H2,1-5H3
• InChI Key: AYVDFOROHAKIPA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₉NO₃
• Molecular Weight: 471.70 g/mol
• Exact Mass: 471.37124443 g/mol
• Topological Polar Surface Area (TPSA): 47.60 Ų
• XlogP: 6.20
• Atomic LogP (AlogP): 6.12
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9687	96.87%
Caco-2	-	0.5857	58.57%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.5379	53.79%
OATP2B1 inhibitior	-	0.7192	71.92%
OATP1B1 inhibitior	+	0.8414	84.14%
OATP1B3 inhibitior	+	0.9355	93.55%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.5555	55.55%
P-glycoprotein inhibitior	-	0.5268	52.68%
P-glycoprotein substrate	+	0.5787	57.87%
CYP3A4 substrate	+	0.6904	69.04%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7026	70.26%
CYP3A4 inhibition	-	0.8847	88.47%
CYP2C9 inhibition	-	0.7635	76.35%
CYP2C19 inhibition	-	0.6557	65.57%
CYP2D6 inhibition	-	0.8210	82.10%
CYP1A2 inhibition	-	0.8313	83.13%
CYP2C8 inhibition	+	0.5918	59.18%
CYP inhibitory promiscuity	-	0.7540	75.40%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6231	62.31%
Eye corrosion	-	0.9862	98.62%
Eye irritation	-	0.9306	93.06%
Skin irritation	-	0.7916	79.16%
Skin corrosion	-	0.9065	90.65%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6164	61.64%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	+	0.5679	56.79%
skin sensitisation	-	0.8265	82.65%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.6668	66.68%
Acute Oral Toxicity (c)	III	0.5768	57.68%
Estrogen receptor binding	+	0.7610	76.10%
Androgen receptor binding	+	0.7668	76.68%
Thyroid receptor binding	+	0.5489	54.89%
Glucocorticoid receptor binding	+	0.7980	79.80%
Aromatase binding	+	0.7815	78.15%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.7391	73.91%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.8269	82.69%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.29%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.20%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.16%	94.45%
CHEMBL218	P21554	Cannabinoid CB1 receptor	97.49%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.71%	97.09%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	94.61%	89.05%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.12%	91.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	92.08%	82.69%
CHEMBL1937	Q92769	Histone deacetylase 2	90.05%	94.75%
CHEMBL240	Q12809	HERG	90.03%	89.76%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	89.94%	96.21%
CHEMBL340	P08684	Cytochrome P450 3A4	87.59%	91.19%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.48%	100.00%
CHEMBL237	P41145	Kappa opioid receptor	87.47%	98.10%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	87.45%	91.24%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	85.51%	98.75%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.32%	96.47%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.01%	95.50%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.97%	93.04%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.89%	100.00%
CHEMBL233	P35372	Mu opioid receptor	84.71%	97.93%
CHEMBL3437	Q16853	Amine oxidase, copper containing	82.53%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.21%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.03%	95.56%
CHEMBL259	P32245	Melanocortin receptor 4	81.73%	95.38%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	81.60%	91.03%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.21%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.10%	90.71%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.59%	89.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.22%	92.62%
CHEMBL236	P41143	Delta opioid receptor	80.13%	99.35%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	80.08%	99.17%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.01%	97.50%

Plants that contains it

• Daphniphyllum subverticillatum

Cross-Links

• PubChem: 162918848
• LOTUS: LTS0256139
• wikiData: Q104921396