(1R,4R,9R)-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undecane-4-carboxylic acid

Details

• Internal ID: dd7f1494-0053-4f9b-9490-116f717f0c79
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1R,4R,9R)-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undecane-4-carboxylic acid
• InChI: InChI=1S/C15H24O2/c1-10-5-4-6-11(14(16)17)7-8-13-12(10)9-15(13,2)3/h11-13H,1,4-9H2,2-3H3,(H,16,17)/t11-,12+,13-/m1/s1
• InChI Key: RKHVEZWVFYPTNH-FRRDWIJNSA-N
• Popularity: 2 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): 37.30 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 3.87
• 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	+	0.9930	99.30%
Caco-2	+	0.8198	81.98%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.4736	47.36%
OATP2B1 inhibitior	-	0.8400	84.00%
OATP1B1 inhibitior	+	0.7874	78.74%
OATP1B3 inhibitior	+	0.8077	80.77%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	-	0.8815	88.15%
P-glycoprotein inhibitior	-	0.8786	87.86%
P-glycoprotein substrate	-	0.9392	93.92%
CYP3A4 substrate	+	0.5618	56.18%
CYP2C9 substrate	-	0.5859	58.59%
CYP2D6 substrate	-	0.8733	87.33%
CYP3A4 inhibition	-	0.7924	79.24%
CYP2C9 inhibition	+	0.5000	50.00%
CYP2C19 inhibition	-	0.5308	53.08%
CYP2D6 inhibition	-	0.9197	91.97%
CYP1A2 inhibition	-	0.7146	71.46%
CYP2C8 inhibition	-	0.7553	75.53%
CYP inhibitory promiscuity	-	0.9475	94.75%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.5779	57.79%
Eye corrosion	-	0.8820	88.20%
Eye irritation	+	0.7400	74.00%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9737	97.37%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7062	70.62%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	+	0.8034	80.34%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	-	0.5668	56.68%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.6403	64.03%
Acute Oral Toxicity (c)	III	0.6749	67.49%
Estrogen receptor binding	-	0.6293	62.93%
Androgen receptor binding	-	0.5714	57.14%
Thyroid receptor binding	-	0.5988	59.88%
Glucocorticoid receptor binding	+	0.6561	65.61%
Aromatase binding	-	0.6170	61.70%
PPAR gamma	-	0.6588	65.88%
Honey bee toxicity	-	0.9551	95.51%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9972	99.72%

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	92.63%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.04%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.03%	97.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.41%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.26%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	84.72%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.63%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.08%	92.94%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.71%	93.03%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.39%	96.09%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	81.24%	96.09%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.87%	93.04%
CHEMBL5255	O00206	Toll-like receptor 4	80.20%	92.50%

Plants that contains it

• Lychnophora salicifolia

Cross-Links

• PubChem: 162848991
• LOTUS: LTS0109111
• wikiData: Q105238436