Chrysanthenyl isovalerate

Details

• Internal ID: 1f79f76f-b5ab-4abd-9e22-503979e2e7aa
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: (2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl) 3-methylbutanoate
• SMILES (Canonical): CC1=CCC2C(C1C2(C)C)OC(=O)CC(C)C
• SMILES (Isomeric): CC1=CCC2C(C1C2(C)C)OC(=O)CC(C)C
• InChI: InChI=1S/C15H24O2/c1-9(2)8-12(16)17-14-11-7-6-10(3)13(14)15(11,4)5/h6,9,11,13-14H,7-8H2,1-5H3
• InChI Key: VCFDIPBWQNPUTA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₂
• Molecular Weight: 236.35 g/mol
• Exact Mass: 236.177630004 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.57
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

• VCFDIPBWQNPUTA-UHFFFAOYSA-N

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.7055	70.55%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7061	70.61%
OATP2B1 inhibitior	-	0.8600	86.00%
OATP1B1 inhibitior	+	0.8862	88.62%
OATP1B3 inhibitior	+	0.8919	89.19%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9549	95.49%
P-glycoprotein inhibitior	-	0.8002	80.02%
P-glycoprotein substrate	-	0.8654	86.54%
CYP3A4 substrate	+	0.5300	53.00%
CYP2C9 substrate	-	0.6031	60.31%
CYP2D6 substrate	-	0.8771	87.71%
CYP3A4 inhibition	-	0.8274	82.74%
CYP2C9 inhibition	-	0.8152	81.52%
CYP2C19 inhibition	+	0.5548	55.48%
CYP2D6 inhibition	-	0.8834	88.34%
CYP1A2 inhibition	-	0.8656	86.56%
CYP2C8 inhibition	-	0.9116	91.16%
CYP inhibitory promiscuity	-	0.6560	65.60%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7083	70.83%
Carcinogenicity (trinary)	Warning	0.4433	44.33%
Eye corrosion	-	0.9502	95.02%
Eye irritation	-	0.7107	71.07%
Skin irritation	-	0.5869	58.69%
Skin corrosion	-	0.9786	97.86%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4830	48.30%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	+	0.6589	65.89%
skin sensitisation	+	0.8704	87.04%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	-	0.7736	77.36%
Acute Oral Toxicity (c)	III	0.8086	80.86%
Estrogen receptor binding	+	0.5955	59.55%
Androgen receptor binding	-	0.5440	54.40%
Thyroid receptor binding	-	0.5909	59.09%
Glucocorticoid receptor binding	-	0.7166	71.66%
Aromatase binding	-	0.8229	82.29%
PPAR gamma	-	0.8390	83.90%
Honey bee toxicity	-	0.8228	82.28%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5950	59.50%
Fish aquatic toxicity	+	0.9767	97.67%

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	98.45%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.91%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.43%	91.11%
CHEMBL2581	P07339	Cathepsin D	89.18%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.64%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	86.65%	90.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.08%	93.56%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.35%	97.21%
CHEMBL3437	Q16853	Amine oxidase, copper containing	82.71%	94.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.98%	96.95%
CHEMBL2996	Q05655	Protein kinase C delta	81.64%	97.79%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.10%	97.09%

Plants that contains it

• Tanacetum parthenium

Cross-Links

• PubChem: 529750
• LOTUS: LTS0270540
• wikiData: Q105283663