5,5,9-Trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-13-ene-14-carboxylic acid

Details

• Internal ID: 3d1f7a12-f2ad-4a09-9a04-3e9882edb22e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: 5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-13-ene-14-carboxylic acid
• InChI: InChI=1S/C20H30O2/c1-18(2)8-4-9-19(3)15(18)7-10-20-11-13(5-6-16(19)20)14(12-20)17(21)22/h15-16H,4-12H2,1-3H3,(H,21,22)
• InChI Key: KWVKUAKMOIEELN-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: 5.50
• Atomic LogP (AlogP): 5.18
• 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	+	0.9968	99.68%
Caco-2	+	0.8625	86.25%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.4965	49.65%
OATP2B1 inhibitior	-	0.8607	86.07%
OATP1B1 inhibitior	+	0.9133	91.33%
OATP1B3 inhibitior	-	0.4275	42.75%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	+	0.5750	57.50%
BSEP inhibitior	-	0.5000	50.00%
P-glycoprotein inhibitior	-	0.6718	67.18%
P-glycoprotein substrate	-	0.9116	91.16%
CYP3A4 substrate	+	0.5821	58.21%
CYP2C9 substrate	-	0.7907	79.07%
CYP2D6 substrate	-	0.9038	90.38%
CYP3A4 inhibition	-	0.9462	94.62%
CYP2C9 inhibition	+	0.7754	77.54%
CYP2C19 inhibition	+	0.7504	75.04%
CYP2D6 inhibition	-	0.9210	92.10%
CYP1A2 inhibition	-	0.7698	76.98%
CYP2C8 inhibition	-	0.7031	70.31%
CYP inhibitory promiscuity	-	0.8400	84.00%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.5935	59.35%
Eye corrosion	-	0.9813	98.13%
Eye irritation	+	0.6275	62.75%
Skin irritation	-	0.6440	64.40%
Skin corrosion	-	0.9759	97.59%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4716	47.16%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.7488	74.88%
skin sensitisation	+	0.6784	67.84%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	+	0.5228	52.28%
Acute Oral Toxicity (c)	III	0.7044	70.44%
Estrogen receptor binding	+	0.8394	83.94%
Androgen receptor binding	+	0.6201	62.01%
Thyroid receptor binding	+	0.7204	72.04%
Glucocorticoid receptor binding	+	0.7291	72.91%
Aromatase binding	+	0.7245	72.45%
PPAR gamma	+	0.7088	70.88%
Honey bee toxicity	-	0.9457	94.57%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.7600	76.00%
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
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.05%	97.25%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	91.39%	96.38%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.51%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.55%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.43%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.61%	95.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.88%	93.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.38%	97.09%
CHEMBL237	P41145	Kappa opioid receptor	83.02%	98.10%
CHEMBL340	P08684	Cytochrome P450 3A4	82.97%	91.19%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.38%	90.71%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.13%	100.00%
CHEMBL5028	O14672	ADAM10	81.41%	97.50%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.40%	93.04%
CHEMBL2581	P07339	Cathepsin D	80.75%	98.95%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	80.27%	96.09%

Plants that contains it

• Iostephane madrensis

Cross-Links

• PubChem: 163022047
• LOTUS: LTS0003255
• wikiData: Q105147172