2-[(1R,2R,4aR,8aS)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]acetic acid

Details

• Internal ID: 9e964140-cfd6-4d79-b46a-255464fcde01
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: 2-[(1R,2R,4aR,8aS)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]acetic acid
• InChI: InChI=1S/C16H24O3/c1-10-5-6-15(3)11(2)7-12(17)8-13(15)16(10,4)9-14(18)19/h7,10,13H,5-6,8-9H2,1-4H3,(H,18,19)/t10-,13-,15+,16-/m1/s1
• InChI Key: MJDNZVAXLBRIKN-YONQAEKCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₄O₃
• Molecular Weight: 264.36 g/mol
• Exact Mass: 264.17254462 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 3.44
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9963	99.63%
Caco-2	+	0.8125	81.25%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7772	77.72%
OATP2B1 inhibitior	-	0.8532	85.32%
OATP1B1 inhibitior	+	0.8580	85.80%
OATP1B3 inhibitior	+	0.9694	96.94%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.7017	70.17%
P-glycoprotein inhibitior	-	0.9218	92.18%
P-glycoprotein substrate	-	0.9219	92.19%
CYP3A4 substrate	+	0.5125	51.25%
CYP2C9 substrate	-	0.8078	80.78%
CYP2D6 substrate	-	0.9114	91.14%
CYP3A4 inhibition	-	0.6957	69.57%
CYP2C9 inhibition	-	0.9464	94.64%
CYP2C19 inhibition	-	0.9420	94.20%
CYP2D6 inhibition	-	0.9518	95.18%
CYP1A2 inhibition	-	0.9568	95.68%
CYP2C8 inhibition	-	0.8675	86.75%
CYP inhibitory promiscuity	-	0.9475	94.75%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6293	62.93%
Eye corrosion	-	0.9958	99.58%
Eye irritation	-	0.8141	81.41%
Skin irritation	+	0.6698	66.98%
Skin corrosion	-	0.9609	96.09%
Ames mutagenesis	-	0.8800	88.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	-	0.5460	54.60%
skin sensitisation	+	0.4924	49.24%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.7833	78.33%
Acute Oral Toxicity (c)	III	0.8493	84.93%
Estrogen receptor binding	-	0.6794	67.94%
Androgen receptor binding	+	0.6016	60.16%
Thyroid receptor binding	-	0.5293	52.93%
Glucocorticoid receptor binding	-	0.6254	62.54%
Aromatase binding	-	0.6600	66.00%
PPAR gamma	-	0.6788	67.88%
Honey bee toxicity	-	0.9554	95.54%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9936	99.36%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	94.32%	90.17%
CHEMBL2581	P07339	Cathepsin D	94.11%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.21%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.45%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.51%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.45%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.69%	100.00%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	84.10%	86.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.76%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.84%	85.14%
CHEMBL1902	P62942	FK506-binding protein 1A	80.81%	97.05%

Plants that contains it

• Vellozia glandulifera

Cross-Links

• PubChem: 11108226
• LOTUS: LTS0245393
• wikiData: Q105165357