2,5,8-Trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carboxylic acid

Details

• Internal ID: b3438b71-63c4-46cf-baf4-c5d0859f050d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Triquinane sesquiterpenoids > Angular triquinanes
• IUPAC Name: 2,5,8-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carboxylic acid
• InChI: InChI=1S/C15H22O2/c1-10-5-8-14(3)11(12(16)17)9-13(2)6-4-7-15(10,13)14/h9-10H,4-8H2,1-3H3,(H,16,17)
• InChI Key: CJSUPQGKCXPJHG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₂
• Molecular Weight: 234.33 g/mol
• Exact Mass: 234.161979940 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 4.50
• Atomic LogP (AlogP): 3.62
• 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	+	0.9934	99.34%
Caco-2	+	0.8949	89.49%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Lysosomes	0.4045	40.45%
OATP2B1 inhibitior	-	0.8459	84.59%
OATP1B1 inhibitior	+	0.9160	91.60%
OATP1B3 inhibitior	+	0.8417	84.17%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	-	0.6935	69.35%
P-glycoprotein inhibitior	-	0.9301	93.01%
P-glycoprotein substrate	-	0.9159	91.59%
CYP3A4 substrate	+	0.5162	51.62%
CYP2C9 substrate	-	0.8001	80.01%
CYP2D6 substrate	-	0.8994	89.94%
CYP3A4 inhibition	-	0.8939	89.39%
CYP2C9 inhibition	-	0.7788	77.88%
CYP2C19 inhibition	-	0.7394	73.94%
CYP2D6 inhibition	-	0.9378	93.78%
CYP1A2 inhibition	-	0.5807	58.07%
CYP2C8 inhibition	-	0.8878	88.78%
CYP inhibitory promiscuity	-	0.9008	90.08%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.5824	58.24%
Eye corrosion	-	0.9637	96.37%
Eye irritation	+	0.6358	63.58%
Skin irritation	+	0.6708	67.08%
Skin corrosion	-	0.9771	97.71%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7157	71.57%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	+	0.5594	55.94%
skin sensitisation	+	0.7064	70.64%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.6828	68.28%
Acute Oral Toxicity (c)	III	0.7980	79.80%
Estrogen receptor binding	-	0.8060	80.60%
Androgen receptor binding	+	0.6208	62.08%
Thyroid receptor binding	-	0.6786	67.86%
Glucocorticoid receptor binding	-	0.7796	77.96%
Aromatase binding	-	0.7174	71.74%
PPAR gamma	-	0.7319	73.19%
Honey bee toxicity	-	0.9383	93.83%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9947	99.47%

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	93.62%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.45%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.70%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.92%	95.56%
CHEMBL2581	P07339	Cathepsin D	83.03%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	80.95%	90.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.82%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.32%	93.56%

Plants that contains it

• Schistostephium crataegifolium

Cross-Links

• PubChem: 163004107
• LOTUS: LTS0087420
• wikiData: Q104961653