7,9-Dimethyl-4-propan-2-yl-8-oxatricyclo[5.4.0.02,9]undec-3-ene

Details

• Internal ID: e6fcc9b2-3ec4-428b-bb7e-d86bc6f5c8a0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 7,9-dimethyl-4-propan-2-yl-8-oxatricyclo[5.4.0.02,9]undec-3-ene
• SMILES (Canonical): CC(C)C1=CC2C3CCC2(OC3(CC1)C)C
• SMILES (Isomeric): CC(C)C1=CC2C3CCC2(OC3(CC1)C)C
• InChI: InChI=1S/C15H24O/c1-10(2)11-5-7-14(3)12-6-8-15(4,16-14)13(12)9-11/h9-10,12-13H,5-8H2,1-4H3
• InChI Key: UMCNORHDCWNDKA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O
• Molecular Weight: 220.35 g/mol
• Exact Mass: 220.182715385 g/mol
• Topological Polar Surface Area (TPSA): 9.20 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 3.94
• H-Bond Acceptor: 1
• 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	+	0.8649	86.49%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Lysosomes	0.4233	42.33%
OATP2B1 inhibitior	-	0.8498	84.98%
OATP1B1 inhibitior	+	0.9211	92.11%
OATP1B3 inhibitior	+	0.9546	95.46%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.8849	88.49%
P-glycoprotein inhibitior	-	0.8566	85.66%
P-glycoprotein substrate	-	0.9020	90.20%
CYP3A4 substrate	+	0.5271	52.71%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6798	67.98%
CYP3A4 inhibition	-	0.8803	88.03%
CYP2C9 inhibition	-	0.7127	71.27%
CYP2C19 inhibition	-	0.5486	54.86%
CYP2D6 inhibition	-	0.9168	91.68%
CYP1A2 inhibition	-	0.5393	53.93%
CYP2C8 inhibition	-	0.8778	87.78%
CYP inhibitory promiscuity	-	0.7768	77.68%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.5651	56.51%
Eye corrosion	-	0.9552	95.52%
Eye irritation	+	0.5295	52.95%
Skin irritation	-	0.5492	54.92%
Skin corrosion	-	0.9550	95.50%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5183	51.83%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.6218	62.18%
skin sensitisation	+	0.6717	67.17%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	-	0.6778	67.78%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	-	0.6894	68.94%
Acute Oral Toxicity (c)	III	0.7722	77.22%
Estrogen receptor binding	-	0.8833	88.33%
Androgen receptor binding	-	0.6580	65.80%
Thyroid receptor binding	-	0.5072	50.72%
Glucocorticoid receptor binding	-	0.7350	73.50%
Aromatase binding	-	0.7292	72.92%
PPAR gamma	-	0.8311	83.11%
Honey bee toxicity	-	0.8491	84.91%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9143	91.43%

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	94.24%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.62%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.01%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.47%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.63%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.52%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.96%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.30%	97.14%
CHEMBL221	P23219	Cyclooxygenase-1	81.93%	90.17%
CHEMBL2581	P07339	Cathepsin D	80.40%	98.95%

Plants that contains it

• Alisma plantago-aquatica

Cross-Links

• PubChem: 162937712
• LOTUS: LTS0145855
• wikiData: Q105275484