(1R,8R,11R)-11,12,12-trimethyltricyclo[6.3.1.01,5]dodec-4-ene-4-carboxylic acid

Details

• Internal ID: 9e93b380-bcfb-4c17-803a-a881b1ed4da0
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acids
• IUPAC Name: (1R,8R,11R)-11,12,12-trimethyltricyclo[6.3.1.01,5]dodec-4-ene-4-carboxylic acid
• SMILES (Canonical): CC1CCC2CCC3=C(CCC13C2(C)C)C(=O)O
• SMILES (Isomeric): C[C@@H]1CC[C@@H]2CCC3=C(CC[C@]13C2(C)C)C(=O)O
• InChI: InChI=1S/C16H24O2/c1-10-4-5-11-6-7-13-12(14(17)18)8-9-16(10,13)15(11,2)3/h10-11H,4-9H2,1-3H3,(H,17,18)/t10-,11-,16+/m1/s1
• InChI Key: HZJCTVZGABWKAW-UVWXRNBGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₄O₂
• Molecular Weight: 248.36 g/mol
• Exact Mass: 248.177630004 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 4.01
• H-Bond Acceptor: 1
• 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	+	0.9973	99.73%
Caco-2	+	0.9203	92.03%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.4940	49.40%
OATP2B1 inhibitior	-	0.8504	85.04%
OATP1B1 inhibitior	+	0.8806	88.06%
OATP1B3 inhibitior	-	0.5284	52.84%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	+	0.6250	62.50%
BSEP inhibitior	-	0.8577	85.77%
P-glycoprotein inhibitior	-	0.8955	89.55%
P-glycoprotein substrate	-	0.9173	91.73%
CYP3A4 substrate	+	0.5088	50.88%
CYP2C9 substrate	-	0.7907	79.07%
CYP2D6 substrate	-	0.9038	90.38%
CYP3A4 inhibition	-	0.9355	93.55%
CYP2C9 inhibition	+	0.7902	79.02%
CYP2C19 inhibition	+	0.7831	78.31%
CYP2D6 inhibition	-	0.9269	92.69%
CYP1A2 inhibition	-	0.8268	82.68%
CYP2C8 inhibition	-	0.8762	87.62%
CYP inhibitory promiscuity	-	0.8215	82.15%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.5797	57.97%
Eye corrosion	-	0.9808	98.08%
Eye irritation	+	0.6682	66.82%
Skin irritation	-	0.6464	64.64%
Skin corrosion	-	0.9801	98.01%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6577	65.77%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.5665	56.65%
skin sensitisation	+	0.7371	73.71%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.5973	59.73%
Acute Oral Toxicity (c)	III	0.6583	65.83%
Estrogen receptor binding	+	0.5994	59.94%
Androgen receptor binding	-	0.5334	53.34%
Thyroid receptor binding	-	0.5929	59.29%
Glucocorticoid receptor binding	-	0.4910	49.10%
Aromatase binding	-	0.7205	72.05%
PPAR gamma	-	0.5476	54.76%
Honey bee toxicity	-	0.9410	94.10%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	94.64%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	88.83%	90.17%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	85.67%	96.09%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.39%	93.00%
CHEMBL340	P08684	Cytochrome P450 3A4	82.48%	91.19%
CHEMBL3238	P23786	Carnitine palmitoyltransferase 2	80.92%	94.05%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.73%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.66%	95.56%

Plants that contains it

• Cladogynos orientalis

Cross-Links

• PubChem: 162955243
• LOTUS: LTS0008563
• wikiData: Q105035701