(1R,2R,6S,7S)-1,2,6-trimethyltricyclo[5.3.1.02,6]undecan-8-one

Details

• Internal ID: 143aca15-a828-4f76-a98b-b338c83e4535
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones
• IUPAC Name: (1R,2R,6S,7S)-1,2,6-trimethyltricyclo[5.3.1.02,6]undecan-8-one
• SMILES (Canonical): CC12CCC(=O)C(C1)C3(C2(CCC3)C)C
• SMILES (Isomeric): C[C@@]12CCC(=O)[C@@H](C1)[C@]3([C@@]2(CCC3)C)C
• InChI: InChI=1S/C14H22O/c1-12-8-5-11(15)10(9-12)13(2)6-4-7-14(12,13)3/h10H,4-9H2,1-3H3/t10-,12-,13+,14-/m1/s1
• InChI Key: VLWAAPCZYHOYCB-RUZUBIRVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₂O
• Molecular Weight: 206.32 g/mol
• Exact Mass: 206.167065321 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.57
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• 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	+	0.8683	86.83%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Lysosomes	0.5242	52.42%
OATP2B1 inhibitior	-	0.8324	83.24%
OATP1B1 inhibitior	+	0.9090	90.90%
OATP1B3 inhibitior	+	0.9771	97.71%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.7634	76.34%
P-glycoprotein inhibitior	-	0.9364	93.64%
P-glycoprotein substrate	-	0.9599	95.99%
CYP3A4 substrate	-	0.5277	52.77%
CYP2C9 substrate	-	0.7483	74.83%
CYP2D6 substrate	-	0.7683	76.83%
CYP3A4 inhibition	-	0.9150	91.50%
CYP2C9 inhibition	-	0.8734	87.34%
CYP2C19 inhibition	-	0.9300	93.00%
CYP2D6 inhibition	-	0.9679	96.79%
CYP1A2 inhibition	-	0.7378	73.78%
CYP2C8 inhibition	-	0.9739	97.39%
CYP inhibitory promiscuity	-	0.9719	97.19%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6009	60.09%
Eye corrosion	-	0.9153	91.53%
Eye irritation	+	0.7661	76.61%
Skin irritation	+	0.7814	78.14%
Skin corrosion	-	0.9029	90.29%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6641	66.41%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.5928	59.28%
skin sensitisation	+	0.8283	82.83%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	-	0.5904	59.04%
Acute Oral Toxicity (c)	III	0.7048	70.48%
Estrogen receptor binding	-	0.8099	80.99%
Androgen receptor binding	+	0.6063	60.63%
Thyroid receptor binding	-	0.8623	86.23%
Glucocorticoid receptor binding	-	0.9230	92.30%
Aromatase binding	-	0.6435	64.35%
PPAR gamma	-	0.7286	72.86%
Honey bee toxicity	-	0.8942	89.42%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9268	92.68%

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	93.40%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.47%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	90.26%	94.75%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.31%	82.69%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.90%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.85%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.81%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.95%	100.00%
CHEMBL3524	P56524	Histone deacetylase 4	82.48%	92.97%
CHEMBL2581	P07339	Cathepsin D	82.45%	98.95%
CHEMBL259	P32245	Melanocortin receptor 4	80.48%	95.38%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.35%	99.23%
CHEMBL5255	O00206	Toll-like receptor 4	80.34%	92.50%

Plants that contains it

• Jungermannia truncata

Cross-Links

• PubChem: 10932656
• LOTUS: LTS0045189
• wikiData: Q105288735