(1S,4R,12R)-1,3,3,12-tetramethyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,8-dien-7-one

Details

• Internal ID: 738822da-6048-4bc6-9932-57e9de4e58bc
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: (1S,4R,12R)-1,3,3,12-tetramethyl-2-oxatricyclo[6.3.1.04,12]dodeca-5,8-dien-7-one
• SMILES (Canonical): CC1(C2C=CC(=O)C3=CCCC(C23C)(O1)C)C
• SMILES (Isomeric): C[C@]12CCC=C3[C@]1([C@@H](C=CC3=O)C(O2)(C)C)C
• InChI: InChI=1S/C15H20O2/c1-13(2)12-8-7-11(16)10-6-5-9-14(3,17-13)15(10,12)4/h6-8,12H,5,9H2,1-4H3/t12-,14-,15-/m0/s1
• InChI Key: YYXXGJKFOHXSML-QEJZJMRPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₂
• Molecular Weight: 232.32 g/mol
• Exact Mass: 232.146329876 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 3.04
• H-Bond Acceptor: 2
• 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	+	1.0000	100.00%
Caco-2	+	0.9230	92.30%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5739	57.39%
OATP2B1 inhibitior	-	0.8608	86.08%
OATP1B1 inhibitior	+	0.9382	93.82%
OATP1B3 inhibitior	+	0.9744	97.44%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.9401	94.01%
P-glycoprotein inhibitior	-	0.9386	93.86%
P-glycoprotein substrate	-	0.8647	86.47%
CYP3A4 substrate	+	0.5334	53.34%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8796	87.96%
CYP3A4 inhibition	-	0.7201	72.01%
CYP2C9 inhibition	-	0.9026	90.26%
CYP2C19 inhibition	-	0.5348	53.48%
CYP2D6 inhibition	-	0.8962	89.62%
CYP1A2 inhibition	+	0.6175	61.75%
CYP2C8 inhibition	-	0.6806	68.06%
CYP inhibitory promiscuity	-	0.5539	55.39%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.4225	42.25%
Eye corrosion	-	0.9856	98.56%
Eye irritation	-	0.7194	71.94%
Skin irritation	+	0.5581	55.81%
Skin corrosion	-	0.8937	89.37%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5719	57.19%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.6524	65.24%
skin sensitisation	+	0.6949	69.49%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	+	0.8071	80.71%
Acute Oral Toxicity (c)	III	0.7680	76.80%
Estrogen receptor binding	+	0.6545	65.45%
Androgen receptor binding	-	0.5881	58.81%
Thyroid receptor binding	-	0.6523	65.23%
Glucocorticoid receptor binding	-	0.7035	70.35%
Aromatase binding	-	0.6406	64.06%
PPAR gamma	-	0.7536	75.36%
Honey bee toxicity	-	0.9114	91.14%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9413	94.13%

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	93.27%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.68%	97.25%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.32%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.96%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.00%	96.09%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	84.64%	85.30%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.56%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.83%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.66%	100.00%

Plants that contains it

• Nardostachys jatamansi

Cross-Links

• PubChem: 13878359
• LOTUS: LTS0020194
• wikiData: Q105369002