(1R)-4,4-dimethylcyclohepta-2,5-diene-1-carboxylic acid

Details

• Internal ID: b04e19f5-7074-4224-85de-594405dc215d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids
• IUPAC Name: (1R)-4,4-dimethylcyclohepta-2,5-diene-1-carboxylic acid
• SMILES (Canonical): CC1(C=CCC(C=C1)C(=O)O)C
• SMILES (Isomeric): CC1(C=CC[C@H](C=C1)C(=O)O)C
• InChI: InChI=1S/C10H14O2/c1-10(2)6-3-4-8(5-7-10)9(11)12/h3,5-8H,4H2,1-2H3,(H,11,12)/t8-/m1/s1
• InChI Key: HPAVFDCKWKAAOA-MRVPVSSYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄O₂
• Molecular Weight: 166.22 g/mol
• Exact Mass: 166.099379685 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.23
• 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	+	0.9914	99.14%
Caco-2	+	0.7047	70.47%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6403	64.03%
OATP2B1 inhibitior	-	0.8623	86.23%
OATP1B1 inhibitior	+	0.9485	94.85%
OATP1B3 inhibitior	+	0.9400	94.00%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8466	84.66%
P-glycoprotein inhibitior	-	0.9822	98.22%
P-glycoprotein substrate	-	0.9611	96.11%
CYP3A4 substrate	-	0.5758	57.58%
CYP2C9 substrate	-	0.5639	56.39%
CYP2D6 substrate	-	0.8876	88.76%
CYP3A4 inhibition	-	0.9371	93.71%
CYP2C9 inhibition	-	0.8420	84.20%
CYP2C19 inhibition	-	0.9522	95.22%
CYP2D6 inhibition	-	0.9467	94.67%
CYP1A2 inhibition	-	0.9158	91.58%
CYP2C8 inhibition	-	0.9679	96.79%
CYP inhibitory promiscuity	-	0.9838	98.38%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5031	50.31%
Carcinogenicity (trinary)	Non-required	0.6566	65.66%
Eye corrosion	+	0.8223	82.23%
Eye irritation	+	0.9180	91.80%
Skin irritation	+	0.7603	76.03%
Skin corrosion	+	0.6723	67.23%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8949	89.49%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	+	0.6813	68.13%
skin sensitisation	+	0.7029	70.29%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	-	0.6444	64.44%
Mitochondrial toxicity	-	0.7696	76.96%
Nephrotoxicity	+	0.4914	49.14%
Acute Oral Toxicity (c)	III	0.7776	77.76%
Estrogen receptor binding	-	0.7766	77.66%
Androgen receptor binding	-	0.7823	78.23%
Thyroid receptor binding	-	0.8378	83.78%
Glucocorticoid receptor binding	-	0.8544	85.44%
Aromatase binding	-	0.8680	86.80%
PPAR gamma	-	0.8091	80.91%
Honey bee toxicity	-	0.9404	94.04%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	+	0.8500	85.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	95.26%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.75%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.31%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	85.44%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.20%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	80.89%	91.19%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.03%	94.45%

Plants that contains it

• Calocedrus formosana

Cross-Links

• PubChem: 162985877
• LOTUS: LTS0172456
• wikiData: Q105031617