4,8,12,12-Tetramethyl-6-oxatetracyclo[6.4.0.01,3.05,7]dodecan-4-ol

Details

• Internal ID: f9b9d100-eed7-4cd4-be14-193b69c53762
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 4,8,12,12-tetramethyl-6-oxatetracyclo[6.4.0.01,3.05,7]dodecan-4-ol
• SMILES (Canonical): CC1(CCCC2(C13CC3C(C4C2O4)(C)O)C)C
• SMILES (Isomeric): CC1(CCCC2(C13CC3C(C4C2O4)(C)O)C)C
• InChI: InChI=1S/C15H24O2/c1-12(2)6-5-7-13(3)10-11(17-10)14(4,16)9-8-15(9,12)13/h9-11,16H,5-8H2,1-4H3
• InChI Key: VUFWILDZFAZJRZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₂
• Molecular Weight: 236.35 g/mol
• Exact Mass: 236.177630004 g/mol
• Topological Polar Surface Area (TPSA): 32.80 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.74
• 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	+	0.9885	98.85%
Caco-2	+	0.7713	77.13%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.4449	44.49%
OATP2B1 inhibitior	-	0.8469	84.69%
OATP1B1 inhibitior	+	0.9201	92.01%
OATP1B3 inhibitior	+	0.9306	93.06%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.9573	95.73%
P-glycoprotein inhibitior	-	0.9100	91.00%
P-glycoprotein substrate	-	0.8992	89.92%
CYP3A4 substrate	+	0.5703	57.03%
CYP2C9 substrate	-	0.6027	60.27%
CYP2D6 substrate	-	0.7533	75.33%
CYP3A4 inhibition	-	0.9209	92.09%
CYP2C9 inhibition	-	0.5069	50.69%
CYP2C19 inhibition	+	0.5292	52.92%
CYP2D6 inhibition	-	0.9355	93.55%
CYP1A2 inhibition	-	0.5159	51.59%
CYP2C8 inhibition	-	0.9558	95.58%
CYP inhibitory promiscuity	-	0.9360	93.60%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6510	65.10%
Eye corrosion	-	0.9612	96.12%
Eye irritation	-	0.6490	64.90%
Skin irritation	-	0.6537	65.37%
Skin corrosion	-	0.9157	91.57%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5402	54.02%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	-	0.5896	58.96%
skin sensitisation	-	0.6252	62.52%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.5932	59.32%
Acute Oral Toxicity (c)	III	0.7064	70.64%
Estrogen receptor binding	-	0.5352	53.52%
Androgen receptor binding	+	0.6266	62.66%
Thyroid receptor binding	+	0.5480	54.80%
Glucocorticoid receptor binding	-	0.6123	61.23%
Aromatase binding	+	0.5327	53.27%
PPAR gamma	-	0.5557	55.57%
Honey bee toxicity	-	0.9083	90.83%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9076	90.76%

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	91.23%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.87%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.07%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.29%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.55%	82.69%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.07%	92.94%
CHEMBL1937	Q92769	Histone deacetylase 2	81.85%	94.75%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.91%	93.04%
CHEMBL259	P32245	Melanocortin receptor 4	80.15%	95.38%

Plants that contains it

• Cupressus bakeri

Cross-Links

• PubChem: 13993167
• LOTUS: LTS0268700
• wikiData: Q105297204