(3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid

Details

• Internal ID: af1356a8-3f1d-41b1-b406-9de25d3d42ed
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids
• IUPAC Name: (3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid
• SMILES (Canonical): CC(=CC1C(C1(C)C)C(=O)O)C
• SMILES (Isomeric): CC(=C[C@@H]1C(C1(C)C)C(=O)O)C
• InChI: InChI=1S/C10H16O2/c1-6(2)5-7-8(9(11)12)10(7,3)4/h5,7-8H,1-4H3,(H,11,12)/t7-,8?/m1/s1
• InChI Key: XLOPRKKSAJMMEW-GVHYBUMESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆O₂
• Molecular Weight: 168.23 g/mol
• Exact Mass: 168.115029749 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 2.31
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9920	99.20%
Caco-2	-	0.5664	56.64%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6820	68.20%
OATP2B1 inhibitior	-	0.8597	85.97%
OATP1B1 inhibitior	+	0.9408	94.08%
OATP1B3 inhibitior	+	0.9479	94.79%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9406	94.06%
P-glycoprotein inhibitior	-	0.9317	93.17%
P-glycoprotein substrate	-	0.9759	97.59%
CYP3A4 substrate	-	0.5900	59.00%
CYP2C9 substrate	+	0.6381	63.81%
CYP2D6 substrate	-	0.9046	90.46%
CYP3A4 inhibition	-	0.9167	91.67%
CYP2C9 inhibition	-	0.8536	85.36%
CYP2C19 inhibition	-	0.8991	89.91%
CYP2D6 inhibition	-	0.9408	94.08%
CYP1A2 inhibition	-	0.9138	91.38%
CYP2C8 inhibition	-	0.9736	97.36%
CYP inhibitory promiscuity	-	0.8808	88.08%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5514	55.14%
Carcinogenicity (trinary)	Non-required	0.6539	65.39%
Eye corrosion	+	0.5392	53.92%
Eye irritation	+	0.9469	94.69%
Skin irritation	+	0.7893	78.93%
Skin corrosion	-	0.5481	54.81%
Ames mutagenesis	-	0.9800	98.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7432	74.32%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	+	0.7732	77.32%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	-	0.6164	61.64%
Nephrotoxicity	+	0.7099	70.99%
Acute Oral Toxicity (c)	III	0.8291	82.91%
Estrogen receptor binding	-	0.6951	69.51%
Androgen receptor binding	-	0.6998	69.98%
Thyroid receptor binding	-	0.8564	85.64%
Glucocorticoid receptor binding	-	0.7994	79.94%
Aromatase binding	-	0.7640	76.40%
PPAR gamma	-	0.8654	86.54%
Honey bee toxicity	+	0.8260	82.60%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9257	92.57%

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	98.96%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.32%	96.09%
CHEMBL340	P08684	Cytochrome P450 3A4	85.94%	91.19%
CHEMBL221	P23219	Cyclooxygenase-1	83.19%	90.17%

Plants that contains it

• Chrysanthemum indicum
• Senecio scandens

Cross-Links

• PubChem: 9815328
• NPASS: NPC118867