(1R,3Z,7E,11R)-7,10,10-trimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene-3-carboxylic acid

Details

• Internal ID: fdd9adc7-d2d6-4243-95d1-29e0b07cded8
• Taxonomy: Organoheterocyclic compounds > Epoxides
• IUPAC Name: (1R,3Z,7E,11R)-7,10,10-trimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene-3-carboxylic acid
• SMILES (Canonical): CC1=CCC(C2C(O2)CC(=CCC1)C(=O)O)(C)C
• SMILES (Isomeric): C/C/1=C\CC([C@@H]2[C@H](O2)C/C(=C/CC1)/C(=O)O)(C)C
• InChI: InChI=1S/C15H22O3/c1-10-5-4-6-11(14(16)17)9-12-13(18-12)15(2,3)8-7-10/h6-7,12-13H,4-5,8-9H2,1-3H3,(H,16,17)/b10-7+,11-6-/t12-,13+/m1/s1
• InChI Key: WXGUOXFIHAAIBQ-LBONGDDDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 49.80 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 3.31
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9882	98.82%
Caco-2	+	0.8519	85.19%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6112	61.12%
OATP2B1 inhibitior	-	0.8538	85.38%
OATP1B1 inhibitior	+	0.9312	93.12%
OATP1B3 inhibitior	+	0.9326	93.26%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	-	0.8034	80.34%
P-glycoprotein inhibitior	-	0.9175	91.75%
P-glycoprotein substrate	-	0.9297	92.97%
CYP3A4 substrate	-	0.5101	51.01%
CYP2C9 substrate	-	0.6129	61.29%
CYP2D6 substrate	-	0.9057	90.57%
CYP3A4 inhibition	-	0.7691	76.91%
CYP2C9 inhibition	+	0.5699	56.99%
CYP2C19 inhibition	+	0.5208	52.08%
CYP2D6 inhibition	-	0.9301	93.01%
CYP1A2 inhibition	+	0.6230	62.30%
CYP2C8 inhibition	-	0.7985	79.85%
CYP inhibitory promiscuity	-	0.9212	92.12%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.6191	61.91%
Eye corrosion	-	0.9552	95.52%
Eye irritation	-	0.8943	89.43%
Skin irritation	-	0.5228	52.28%
Skin corrosion	-	0.9506	95.06%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4576	45.76%
Micronuclear	-	0.7000	70.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	+	0.6454	64.54%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	+	0.5059	50.59%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	+	0.7285	72.85%
Acute Oral Toxicity (c)	III	0.6270	62.70%
Estrogen receptor binding	-	0.7562	75.62%
Androgen receptor binding	-	0.7080	70.80%
Thyroid receptor binding	-	0.5420	54.20%
Glucocorticoid receptor binding	+	0.5371	53.71%
Aromatase binding	-	0.6871	68.71%
PPAR gamma	-	0.4879	48.79%
Honey bee toxicity	-	0.9254	92.54%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7374	73.74%
Fish aquatic toxicity	+	0.9634	96.34%

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	95.89%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.78%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.75%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.92%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	83.66%	94.73%
CHEMBL4208	P20618	Proteasome component C5	82.94%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.85%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.56%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163004997
• LOTUS: LTS0137129
• wikiData: Q105314603