3-(5-Methyl-10-methylidene-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl)propanoic acid

Details

• Internal ID: bf4f0686-5f1b-44d6-9483-eca9e23fec8f
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Carbocyclic fatty acids
• IUPAC Name: 3-(5-methyl-10-methylidene-4-prop-1-en-2-yl-5-tricyclo[7.2.1.01,6]dodecanyl)propanoic acid
• SMILES (Canonical): CC(=C)C1CCC23CC(CCC2C1(C)CCC(=O)O)C(=C)C3
• SMILES (Isomeric): CC(=C)C1CCC23CC(CCC2C1(C)CCC(=O)O)C(=C)C3
• InChI: InChI=1S/C20H30O2/c1-13(2)16-7-10-20-11-14(3)15(12-20)5-6-17(20)19(16,4)9-8-18(21)22/h15-17H,1,3,5-12H2,2,4H3,(H,21,22)
• InChI Key: SIQMYYRJLSNVEO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₂
• Molecular Weight: 302.50 g/mol
• Exact Mass: 302.224580195 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 5.40
• Atomic LogP (AlogP): 5.21
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 4

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	+	0.7753	77.53%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.4134	41.34%
OATP2B1 inhibitior	-	0.8571	85.71%
OATP1B1 inhibitior	+	0.9073	90.73%
OATP1B3 inhibitior	+	0.8640	86.40%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.5420	54.20%
BSEP inhibitior	-	0.6819	68.19%
P-glycoprotein inhibitior	-	0.7589	75.89%
P-glycoprotein substrate	-	0.6108	61.08%
CYP3A4 substrate	+	0.6058	60.58%
CYP2C9 substrate	-	0.5905	59.05%
CYP2D6 substrate	-	0.8595	85.95%
CYP3A4 inhibition	-	0.7680	76.80%
CYP2C9 inhibition	-	0.8688	86.88%
CYP2C19 inhibition	-	0.8248	82.48%
CYP2D6 inhibition	-	0.9412	94.12%
CYP1A2 inhibition	-	0.8131	81.31%
CYP2C8 inhibition	-	0.6933	69.33%
CYP inhibitory promiscuity	-	0.9042	90.42%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6037	60.37%
Eye corrosion	-	0.9852	98.52%
Eye irritation	+	0.5242	52.42%
Skin irritation	-	0.5744	57.44%
Skin corrosion	-	0.9580	95.80%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4178	41.78%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.5226	52.26%
skin sensitisation	+	0.6350	63.50%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.5746	57.46%
Acute Oral Toxicity (c)	III	0.6472	64.72%
Estrogen receptor binding	+	0.5396	53.96%
Androgen receptor binding	-	0.4838	48.38%
Thyroid receptor binding	+	0.5559	55.59%
Glucocorticoid receptor binding	+	0.8057	80.57%
Aromatase binding	+	0.5233	52.33%
PPAR gamma	-	0.5291	52.91%
Honey bee toxicity	-	0.9007	90.07%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7700	77.00%
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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.02%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.80%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.79%	97.25%
CHEMBL2581	P07339	Cathepsin D	91.78%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	87.23%	90.17%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.81%	93.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.39%	94.45%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.33%	95.50%
CHEMBL340	P08684	Cytochrome P450 3A4	83.00%	91.19%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.50%	100.00%

Plants that contains it

• Excoecaria agallocha

Cross-Links

• PubChem: 163045922
• LOTUS: LTS0164165
• wikiData: Q105253967