1-Methyl-5-propan-2-yl-3,6,7-trioxatricyclo[3.2.2.02,4]nonane

Details

• Internal ID: 0969a729-83c7-40e2-81fa-543bab95f71c
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: 1-methyl-5-propan-2-yl-3,6,7-trioxatricyclo[3.2.2.02,4]nonane
• SMILES (Canonical): CC(C)C12CCC(C3C1O3)(OO2)C
• SMILES (Isomeric): CC(C)C12CCC(C3C1O3)(OO2)C
• InChI: InChI=1S/C10H16O3/c1-6(2)10-5-4-9(3,12-13-10)7-8(10)11-7/h6-8H,4-5H2,1-3H3
• InChI Key: OBKUFMIGIUQZRU-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆O₃
• Molecular Weight: 184.23 g/mol
• Exact Mass: 184.109944368 g/mol
• Topological Polar Surface Area (TPSA): 31.00 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.66
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9679	96.79%
Caco-2	+	0.8065	80.65%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.4566	45.66%
OATP2B1 inhibitior	-	0.8556	85.56%
OATP1B1 inhibitior	+	0.9349	93.49%
OATP1B3 inhibitior	+	0.9669	96.69%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9623	96.23%
P-glycoprotein inhibitior	-	0.9484	94.84%
P-glycoprotein substrate	-	0.9084	90.84%
CYP3A4 substrate	-	0.5384	53.84%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7057	70.57%
CYP3A4 inhibition	-	0.9388	93.88%
CYP2C9 inhibition	-	0.7684	76.84%
CYP2C19 inhibition	-	0.7334	73.34%
CYP2D6 inhibition	-	0.9139	91.39%
CYP1A2 inhibition	-	0.5423	54.23%
CYP2C8 inhibition	-	0.9779	97.79%
CYP inhibitory promiscuity	-	0.9274	92.74%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7600	76.00%
Carcinogenicity (trinary)	Non-required	0.6243	62.43%
Eye corrosion	-	0.9438	94.38%
Eye irritation	+	0.8116	81.16%
Skin irritation	-	0.6057	60.57%
Skin corrosion	-	0.9093	90.93%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8233	82.33%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	+	0.6118	61.18%
skin sensitisation	-	0.6194	61.94%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	-	0.7111	71.11%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	+	0.8250	82.50%
Acute Oral Toxicity (c)	III	0.4084	40.84%
Estrogen receptor binding	-	0.6516	65.16%
Androgen receptor binding	-	0.5643	56.43%
Thyroid receptor binding	-	0.6811	68.11%
Glucocorticoid receptor binding	-	0.8361	83.61%
Aromatase binding	-	0.7658	76.58%
PPAR gamma	-	0.6524	65.24%
Honey bee toxicity	-	0.8107	81.07%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	-	0.5770	57.70%

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	91.78%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.52%	97.25%
CHEMBL2996	Q05655	Protein kinase C delta	87.06%	97.79%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	85.74%	85.30%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.98%	94.45%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.86%	97.14%
CHEMBL1937	Q92769	Histone deacetylase 2	83.37%	94.75%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	81.83%	95.34%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.82%	96.77%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	81.30%	96.38%
CHEMBL2094135	Q96BI3	Gamma-secretase	81.14%	98.05%

Plants that contains it

• Rehmannia glutinosa

Cross-Links

• PubChem: 584498
• NPASS: NPC264946
• LOTUS: LTS0174925
• wikiData: Q105189046