(1R,3R,5S,6R,10S)-6-hydroxy-5,12,12-trimethyl-4-oxatricyclo[8.2.0.03,5]dodecan-9-one

Details

• Internal ID: 1752772e-3279-436e-80b3-dacd81778ac7
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives
• IUPAC Name: (1R,3R,5S,6R,10S)-6-hydroxy-5,12,12-trimethyl-4-oxatricyclo[8.2.0.03,5]dodecan-9-one
• InChI: InChI=1S/C14H22O3/c1-13(2)7-8-9(13)6-12-14(3,17-12)11(16)5-4-10(8)15/h8-9,11-12,16H,4-7H2,1-3H3/t8-,9+,11+,12+,14-/m0/s1
• InChI Key: IALDDFDKLPTASH-BVPDVSAISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₂O₃
• Molecular Weight: 238.32 g/mol
• Exact Mass: 238.15689456 g/mol
• Topological Polar Surface Area (TPSA): 49.80 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.92
• H-Bond Acceptor: 3
• 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	+	0.9869	98.69%
Caco-2	+	0.7708	77.08%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6473	64.73%
OATP2B1 inhibitior	-	0.8450	84.50%
OATP1B1 inhibitior	+	0.8883	88.83%
OATP1B3 inhibitior	+	0.9553	95.53%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	-	0.8948	89.48%
P-glycoprotein inhibitior	-	0.8933	89.33%
P-glycoprotein substrate	-	0.8767	87.67%
CYP3A4 substrate	+	0.6209	62.09%
CYP2C9 substrate	+	0.5444	54.44%
CYP2D6 substrate	-	0.7734	77.34%
CYP3A4 inhibition	-	0.6831	68.31%
CYP2C9 inhibition	-	0.6244	62.44%
CYP2C19 inhibition	-	0.6217	62.17%
CYP2D6 inhibition	-	0.9472	94.72%
CYP1A2 inhibition	-	0.5120	51.20%
CYP2C8 inhibition	-	0.8761	87.61%
CYP inhibitory promiscuity	-	0.9855	98.55%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5992	59.92%
Eye corrosion	-	0.9689	96.89%
Eye irritation	-	0.8650	86.50%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.8882	88.82%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7819	78.19%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	-	0.5342	53.42%
skin sensitisation	-	0.6529	65.29%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.6725	67.25%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.5940	59.40%
Acute Oral Toxicity (c)	III	0.5858	58.58%
Estrogen receptor binding	+	0.6306	63.06%
Androgen receptor binding	-	0.6111	61.11%
Thyroid receptor binding	-	0.5433	54.33%
Glucocorticoid receptor binding	+	0.7875	78.75%
Aromatase binding	-	0.7230	72.30%
PPAR gamma	-	0.6583	65.83%
Honey bee toxicity	-	0.8706	87.06%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.7547	75.47%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.85%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.98%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.63%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.96%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.34%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.64%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.37%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.34%	96.77%
CHEMBL1871	P10275	Androgen Receptor	86.84%	96.43%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.34%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.44%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.89%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 23650099
• LOTUS: LTS0181940
• wikiData: Q105036179