(1R,3R,4R,6R,10S)-12,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-3-ol

Details

• Internal ID: e402eefa-4ce0-4d81-a7b5-b8e7ab7e32d8
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives
• IUPAC Name: (1R,3R,4R,6R,10S)-12,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-3-ol
• InChI: InChI=1S/C14H22O2/c1-8-4-5-12-13(16-12)11(15)6-10-9(8)7-14(10,2)3/h9-13,15H,1,4-7H2,2-3H3/t9-,10-,11-,12-,13-/m1/s1
• InChI Key: PDHIVSXPZUBJAT-SYLRKERUSA-N
• Popularity: 2 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): 32.80 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.52
• 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	+	0.9882	98.82%
Caco-2	+	0.6714	67.14%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Lysosomes	0.4718	47.18%
OATP2B1 inhibitior	-	0.8459	84.59%
OATP1B1 inhibitior	+	0.8361	83.61%
OATP1B3 inhibitior	+	0.9643	96.43%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.9171	91.71%
P-glycoprotein inhibitior	-	0.8850	88.50%
P-glycoprotein substrate	-	0.8900	89.00%
CYP3A4 substrate	+	0.5935	59.35%
CYP2C9 substrate	-	0.7979	79.79%
CYP2D6 substrate	-	0.7319	73.19%
CYP3A4 inhibition	-	0.8386	83.86%
CYP2C9 inhibition	-	0.6479	64.79%
CYP2C19 inhibition	-	0.5180	51.80%
CYP2D6 inhibition	-	0.8999	89.99%
CYP1A2 inhibition	+	0.5724	57.24%
CYP2C8 inhibition	-	0.7593	75.93%
CYP inhibitory promiscuity	-	0.9282	92.82%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.5672	56.72%
Eye corrosion	-	0.9519	95.19%
Eye irritation	-	0.6150	61.50%
Skin irritation	-	0.5404	54.04%
Skin corrosion	-	0.9155	91.55%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5813	58.13%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	+	0.4743	47.43%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.5419	54.19%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.6345	63.45%
Acute Oral Toxicity (c)	III	0.7072	70.72%
Estrogen receptor binding	-	0.6461	64.61%
Androgen receptor binding	-	0.5750	57.50%
Thyroid receptor binding	-	0.5894	58.94%
Glucocorticoid receptor binding	+	0.5534	55.34%
Aromatase binding	-	0.7201	72.01%
PPAR gamma	-	0.7631	76.31%
Honey bee toxicity	-	0.8694	86.94%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.8098	80.98%

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	96.06%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.43%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.01%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.98%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.88%	85.14%
CHEMBL226	P30542	Adenosine A1 receptor	89.90%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.38%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.84%	92.94%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.53%	94.45%
CHEMBL259	P32245	Melanocortin receptor 4	83.29%	95.38%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.79%	95.89%
CHEMBL1871	P10275	Androgen Receptor	80.75%	96.43%

Plants that contains it

• Beilschmiedia erithrophloia

Cross-Links

• PubChem: 163188478
• LOTUS: LTS0007926
• wikiData: Q105206504