(1S,3R,5R,6R,9R)-6-hydroxy-6,10,10-trimethyltricyclo[7.2.0.03,5]undecan-2-one

Details

• Internal ID: b4a52c4a-a4ef-47f0-a1fc-daee77671a9c
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: (1S,3R,5R,6R,9R)-6-hydroxy-6,10,10-trimethyltricyclo[7.2.0.03,5]undecan-2-one
• InChI: InChI=1S/C14H22O2/c1-13(2)7-9-10(13)4-5-14(3,16)11-6-8(11)12(9)15/h8-11,16H,4-7H2,1-3H3/t8-,9+,10-,11-,14-/m1/s1
• InChI Key: CXOPZZWZWLKEBP-AYDOGRCQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₂O₂
• Molecular Weight: 222.32 g/mol
• Exact Mass: 222.161979940 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 2.40
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9961	99.61%
Caco-2	+	0.5402	54.02%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6476	64.76%
OATP2B1 inhibitior	-	0.8401	84.01%
OATP1B1 inhibitior	+	0.8873	88.73%
OATP1B3 inhibitior	+	0.9735	97.35%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	-	0.8825	88.25%
P-glycoprotein inhibitior	-	0.9093	90.93%
P-glycoprotein substrate	-	0.9373	93.73%
CYP3A4 substrate	+	0.6373	63.73%
CYP2C9 substrate	-	0.8272	82.72%
CYP2D6 substrate	-	0.8035	80.35%
CYP3A4 inhibition	-	0.8177	81.77%
CYP2C9 inhibition	-	0.6502	65.02%
CYP2C19 inhibition	-	0.7683	76.83%
CYP2D6 inhibition	-	0.9520	95.20%
CYP1A2 inhibition	+	0.5119	51.19%
CYP2C8 inhibition	-	0.8751	87.51%
CYP inhibitory promiscuity	-	0.9814	98.14%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6307	63.07%
Eye corrosion	-	0.8953	89.53%
Eye irritation	-	0.6902	69.02%
Skin irritation	+	0.6183	61.83%
Skin corrosion	-	0.9011	90.11%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8429	84.29%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.5405	54.05%
skin sensitisation	+	0.6491	64.91%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.6170	61.70%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	+	0.7048	70.48%
Acute Oral Toxicity (c)	III	0.7953	79.53%
Estrogen receptor binding	+	0.5832	58.32%
Androgen receptor binding	+	0.5816	58.16%
Thyroid receptor binding	-	0.6183	61.83%
Glucocorticoid receptor binding	-	0.4726	47.26%
Aromatase binding	-	0.8075	80.75%
PPAR gamma	-	0.7103	71.03%
Honey bee toxicity	-	0.9008	90.08%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.7688	76.88%

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	96.65%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.49%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.74%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.11%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.49%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.65%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.39%	95.56%
CHEMBL1871	P10275	Androgen Receptor	85.60%	96.43%
CHEMBL226	P30542	Adenosine A1 receptor	84.21%	95.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.32%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.18%	97.14%
CHEMBL259	P32245	Melanocortin receptor 4	81.97%	95.38%
CHEMBL4208	P20618	Proteasome component C5	81.83%	90.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.23%	93.04%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.42%	82.69%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 23628197
• LOTUS: LTS0047914
• wikiData: Q104971957