2,6-Dimethyl-12-propan-2-yl-9,10-dioxatricyclo[6.2.2.01,6]dodec-11-ene

Details

• Internal ID: 0e099452-dbc9-4dec-a6ee-c4ee4430ec15
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 2,6-dimethyl-12-propan-2-yl-9,10-dioxatricyclo[6.2.2.01,6]dodec-11-ene
• SMILES (Canonical): CC1CCCC2(C13C=C(C(C2)OO3)C(C)C)C
• SMILES (Isomeric): CC1CCCC2(C13C=C(C(C2)OO3)C(C)C)C
• InChI: InChI=1S/C15H24O2/c1-10(2)12-8-15-11(3)6-5-7-14(15,4)9-13(12)16-17-15/h8,10-11,13H,5-7,9H2,1-4H3
• InChI Key: WSYZXIONTLAKJH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₂
• Molecular Weight: 236.35 g/mol
• Exact Mass: 236.177630004 g/mol
• Topological Polar Surface Area (TPSA): 18.50 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.87
• H-Bond Acceptor: 2
• 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	+	0.9931	99.31%
Caco-2	+	0.7842	78.42%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Plasma membrane	0.3638	36.38%
OATP2B1 inhibitior	-	0.8497	84.97%
OATP1B1 inhibitior	+	0.9055	90.55%
OATP1B3 inhibitior	+	0.9473	94.73%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.9097	90.97%
P-glycoprotein inhibitior	-	0.8840	88.40%
P-glycoprotein substrate	-	0.8245	82.45%
CYP3A4 substrate	+	0.5205	52.05%
CYP2C9 substrate	-	0.8006	80.06%
CYP2D6 substrate	-	0.7189	71.89%
CYP3A4 inhibition	-	0.7273	72.73%
CYP2C9 inhibition	-	0.7189	71.89%
CYP2C19 inhibition	-	0.5093	50.93%
CYP2D6 inhibition	-	0.9122	91.22%
CYP1A2 inhibition	-	0.5825	58.25%
CYP2C8 inhibition	-	0.8733	87.33%
CYP inhibitory promiscuity	-	0.7527	75.27%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.6058	60.58%
Eye corrosion	-	0.9636	96.36%
Eye irritation	-	0.8364	83.64%
Skin irritation	-	0.6852	68.52%
Skin corrosion	-	0.9534	95.34%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6249	62.49%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.5357	53.57%
skin sensitisation	+	0.5929	59.29%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	-	0.6222	62.22%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.5966	59.66%
Acute Oral Toxicity (c)	III	0.5125	51.25%
Estrogen receptor binding	+	0.6500	65.00%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	+	0.6447	64.47%
Glucocorticoid receptor binding	-	0.5117	51.17%
Aromatase binding	-	0.4933	49.33%
PPAR gamma	-	0.6486	64.86%
Honey bee toxicity	-	0.9105	91.05%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.6500	65.00%
Fish aquatic toxicity	+	0.9275	92.75%

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	96.56%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.36%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.88%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.33%	97.09%
CHEMBL2581	P07339	Cathepsin D	86.75%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.93%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.00%	93.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.96%	97.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.62%	100.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.44%	94.80%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.00%	95.89%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.15%	92.88%

Plants that contains it

• Isocoma coronopifolia

Cross-Links

• PubChem: 72965367
• LOTUS: LTS0206129
• wikiData: Q105312224