(3-Hydroxy-2,2,6,8-tetramethyl-10-tricyclo[5.3.1.03,8]undecanyl) acetate

Details

• Internal ID: af488705-e7ae-43b5-92d2-cf673ee13014
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: (3-hydroxy-2,2,6,8-tetramethyl-10-tricyclo[5.3.1.03,8]undecanyl) acetate
• SMILES (Canonical): CC1CCC2(C(C3CC1C2(CC3OC(=O)C)C)(C)C)O
• SMILES (Isomeric): CC1CCC2(C(C3CC1C2(CC3OC(=O)C)C)(C)C)O
• InChI: InChI=1S/C17H28O3/c1-10-6-7-17(19)15(3,4)13-8-12(10)16(17,5)9-14(13)20-11(2)18/h10,12-14,19H,6-9H2,1-5H3
• InChI Key: RAPAFGOPSFDECW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₈O₃
• Molecular Weight: 280.40 g/mol
• Exact Mass: 280.20384475 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.15
• H-Bond Acceptor: 3
• 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	+	0.9958	99.58%
Caco-2	-	0.5294	52.94%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8659	86.59%
OATP2B1 inhibitior	-	0.8532	85.32%
OATP1B1 inhibitior	+	0.9502	95.02%
OATP1B3 inhibitior	+	0.9803	98.03%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	-	0.8122	81.22%
P-glycoprotein inhibitior	-	0.8598	85.98%
P-glycoprotein substrate	-	0.7789	77.89%
CYP3A4 substrate	+	0.6961	69.61%
CYP2C9 substrate	-	0.6330	63.30%
CYP2D6 substrate	-	0.8617	86.17%
CYP3A4 inhibition	-	0.8503	85.03%
CYP2C9 inhibition	-	0.6584	65.84%
CYP2C19 inhibition	-	0.8294	82.94%
CYP2D6 inhibition	-	0.9730	97.30%
CYP1A2 inhibition	-	0.8538	85.38%
CYP2C8 inhibition	-	0.8316	83.16%
CYP inhibitory promiscuity	-	0.9751	97.51%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6408	64.08%
Eye corrosion	-	0.9872	98.72%
Eye irritation	-	0.8867	88.67%
Skin irritation	+	0.6397	63.97%
Skin corrosion	-	0.9444	94.44%
Ames mutagenesis	-	0.7865	78.65%
Human Ether-a-go-go-Related Gene inhibition	-	0.5739	57.39%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.5087	50.87%
skin sensitisation	-	0.5840	58.40%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.6779	67.79%
Acute Oral Toxicity (c)	III	0.7474	74.74%
Estrogen receptor binding	+	0.8133	81.33%
Androgen receptor binding	+	0.6143	61.43%
Thyroid receptor binding	+	0.5522	55.22%
Glucocorticoid receptor binding	+	0.5776	57.76%
Aromatase binding	-	0.5571	55.71%
PPAR gamma	-	0.5804	58.04%
Honey bee toxicity	-	0.6262	62.62%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	+	0.5345	53.45%
Fish aquatic toxicity	+	0.9855	98.55%

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	97.93%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.05%	97.25%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.67%	82.69%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.64%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.63%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.77%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.99%	100.00%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	83.45%	95.71%
CHEMBL259	P32245	Melanocortin receptor 4	82.87%	95.38%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	82.55%	95.27%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.73%	89.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.72%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	81.61%	91.19%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.24%	92.94%

Plants that contains it

• Valeriana jatamansi
• Valeriana officinalis

Cross-Links

• PubChem: 72815425
• LOTUS: LTS0261379
• wikiData: Q105232784