(1R,3E,7E,11R)-1,5,5,7-tetramethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene

Details

• Internal ID: 715ca682-dd66-48e0-a7ef-b0057b2560a9
• Taxonomy: Organoheterocyclic compounds > Epoxides
• IUPAC Name: (1R,3E,7E,11R)-1,5,5,7-tetramethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene
• SMILES (Canonical): CC1=CCCC2C(O2)(CC=CC(C1)(C)C)C
• SMILES (Isomeric): C/C/1=C\CC[C@@H]2[C@](O2)(C/C=C/C(C1)(C)C)C
• InChI: InChI=1S/C15H24O/c1-12-7-5-8-13-15(4,16-13)10-6-9-14(2,3)11-12/h6-7,9,13H,5,8,10-11H2,1-4H3/b9-6+,12-7+/t13-,15-/m1/s1
• InChI Key: JXRRJAPYKWLLHV-VTIZHKKYSA-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): 12.50 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 4.25
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9923	99.23%
Caco-2	+	0.9106	91.06%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Lysosomes	0.4794	47.94%
OATP2B1 inhibitior	-	0.8549	85.49%
OATP1B1 inhibitior	+	0.9562	95.62%
OATP1B3 inhibitior	+	0.9708	97.08%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.8342	83.42%
P-glycoprotein inhibitior	-	0.9582	95.82%
P-glycoprotein substrate	-	0.8630	86.30%
CYP3A4 substrate	+	0.5125	51.25%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7568	75.68%
CYP3A4 inhibition	-	0.8884	88.84%
CYP2C9 inhibition	+	0.7385	73.85%
CYP2C19 inhibition	+	0.7842	78.42%
CYP2D6 inhibition	-	0.9314	93.14%
CYP1A2 inhibition	+	0.8100	81.00%
CYP2C8 inhibition	-	0.8824	88.24%
CYP inhibitory promiscuity	-	0.8319	83.19%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6900	69.00%
Carcinogenicity (trinary)	Non-required	0.5296	52.96%
Eye corrosion	-	0.8984	89.84%
Eye irritation	-	0.7841	78.41%
Skin irritation	+	0.5924	59.24%
Skin corrosion	-	0.9594	95.94%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3784	37.84%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	+	0.8031	80.31%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	-	0.8222	82.22%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	+	0.5983	59.83%
Acute Oral Toxicity (c)	III	0.7734	77.34%
Estrogen receptor binding	-	0.8540	85.40%
Androgen receptor binding	-	0.8303	83.03%
Thyroid receptor binding	-	0.5166	51.66%
Glucocorticoid receptor binding	-	0.7714	77.14%
Aromatase binding	-	0.8172	81.72%
PPAR gamma	-	0.7459	74.59%
Honey bee toxicity	-	0.9322	93.22%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	+	0.8854	88.54%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL230	P35354	Cyclooxygenase-2	93.35%	89.63%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.17%	96.09%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	90.84%	86.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.34%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.27%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.83%	97.25%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	85.80%	93.40%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.70%	89.00%
CHEMBL1871	P10275	Androgen Receptor	84.13%	96.43%
CHEMBL221	P23219	Cyclooxygenase-1	83.81%	90.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.05%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.76%	95.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.53%	97.14%

Plants that contains it

• Artemisia annua
• Callicarpa americana
• Cistus creticus
• Cyperus rotundus
• Myrtus communis

Cross-Links

• PubChem: 162903458
• LOTUS: LTS0027633
• wikiData: Q105136750