5-Methyl-9,14-dimethylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-5-carboxylic acid

Details

• Internal ID: e3f2ea21-5e92-4d51-ac58-a2883031ff70
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acids
• IUPAC Name: 5-methyl-9,14-dimethylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-5-carboxylic acid
• SMILES (Canonical): CC1(CCC2C1CCC34CC(CCC3C2=C)C(=C)C4)C(=O)O
• SMILES (Isomeric): CC1(CCC2C1CCC34CC(CCC3C2=C)C(=C)C4)C(=O)O
• InChI: InChI=1S/C20H28O2/c1-12-10-20-9-7-17-15(6-8-19(17,3)18(21)22)13(2)16(20)5-4-14(12)11-20/h14-17H,1-2,4-11H2,3H3,(H,21,22)
• InChI Key: DLZHGANJIRERNG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₂
• Molecular Weight: 300.40 g/mol
• Exact Mass: 300.208930132 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 4.50
• Atomic LogP (AlogP): 4.82
• 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	+	0.9957	99.57%
Caco-2	+	0.6157	61.57%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Lysosomes	0.3387	33.87%
OATP2B1 inhibitior	-	0.8586	85.86%
OATP1B1 inhibitior	+	0.8725	87.25%
OATP1B3 inhibitior	+	0.8012	80.12%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	-	0.7536	75.36%
P-glycoprotein inhibitior	-	0.8113	81.13%
P-glycoprotein substrate	-	0.7515	75.15%
CYP3A4 substrate	+	0.6461	64.61%
CYP2C9 substrate	-	0.5905	59.05%
CYP2D6 substrate	-	0.8595	85.95%
CYP3A4 inhibition	-	0.8767	87.67%
CYP2C9 inhibition	-	0.6623	66.23%
CYP2C19 inhibition	-	0.5960	59.60%
CYP2D6 inhibition	-	0.9255	92.55%
CYP1A2 inhibition	-	0.5879	58.79%
CYP2C8 inhibition	-	0.5992	59.92%
CYP inhibitory promiscuity	-	0.9419	94.19%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5554	55.54%
Eye corrosion	-	0.9169	91.69%
Eye irritation	-	0.7575	75.75%
Skin irritation	-	0.5149	51.49%
Skin corrosion	-	0.9680	96.80%
Ames mutagenesis	-	0.8528	85.28%
Human Ether-a-go-go-Related Gene inhibition	-	0.5635	56.35%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.5194	51.94%
skin sensitisation	+	0.7210	72.10%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	-	0.5162	51.62%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.6454	64.54%
Acute Oral Toxicity (c)	III	0.7600	76.00%
Estrogen receptor binding	+	0.6835	68.35%
Androgen receptor binding	+	0.6166	61.66%
Thyroid receptor binding	+	0.5144	51.44%
Glucocorticoid receptor binding	+	0.8248	82.48%
Aromatase binding	+	0.5793	57.93%
PPAR gamma	-	0.6065	60.65%
Honey bee toxicity	-	0.8953	89.53%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
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	94.75%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	89.27%	90.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.59%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	84.35%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.43%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.51%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.90%	94.45%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.28%	95.50%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.10%	93.04%

Plants that contains it

• Helichrysum chionosphaerum

Cross-Links

• PubChem: 14282649
• LOTUS: LTS0142077
• wikiData: Q104984909