(1S,4S,5S,8R,11R)-4,7,7,11-tetramethyl-6-oxatricyclo[6.3.0.01,5]undecan-5-ol

Details

• Internal ID: 53b53b43-313f-49f6-a369-8c1ea501d252
• Taxonomy: Organoheterocyclic compounds > Tetrahydrofurans
• IUPAC Name: (1S,4S,5S,8R,11R)-4,7,7,11-tetramethyl-6-oxatricyclo[6.3.0.01,5]undecan-5-ol
• SMILES (Canonical): CC1CCC2C13CCC(C3(OC2(C)C)O)C
• SMILES (Isomeric): C[C@@H]1CC[C@@H]2[C@]13CC[C@@H]([C@@]3(OC2(C)C)O)C
• InChI: InChI=1S/C14H24O2/c1-9-5-6-11-12(3,4)16-14(15)10(2)7-8-13(9,11)14/h9-11,15H,5-8H2,1-4H3/t9-,10+,11+,13+,14+/m1/s1
• InChI Key: GRRIYLFQXHZWQR-BDWDCIJZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₄O₂
• Molecular Weight: 224.34 g/mol
• Exact Mass: 224.177630004 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.95
• 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	+	0.9875	98.75%
Caco-2	+	0.7032	70.32%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.4989	49.89%
OATP2B1 inhibitior	-	0.8474	84.74%
OATP1B1 inhibitior	+	0.9395	93.95%
OATP1B3 inhibitior	+	0.9104	91.04%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.9518	95.18%
P-glycoprotein inhibitior	-	0.9364	93.64%
P-glycoprotein substrate	-	0.9233	92.33%
CYP3A4 substrate	+	0.5310	53.10%
CYP2C9 substrate	-	0.6190	61.90%
CYP2D6 substrate	-	0.7749	77.49%
CYP3A4 inhibition	-	0.8134	81.34%
CYP2C9 inhibition	-	0.7904	79.04%
CYP2C19 inhibition	-	0.6866	68.66%
CYP2D6 inhibition	-	0.9540	95.40%
CYP1A2 inhibition	-	0.5361	53.61%
CYP2C8 inhibition	-	0.9052	90.52%
CYP inhibitory promiscuity	-	0.9319	93.19%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6231	62.31%
Eye corrosion	-	0.9301	93.01%
Eye irritation	+	0.6928	69.28%
Skin irritation	-	0.5415	54.15%
Skin corrosion	-	0.8941	89.41%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6780	67.80%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.7832	78.32%
skin sensitisation	-	0.5536	55.36%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.6161	61.61%
Acute Oral Toxicity (c)	III	0.6766	67.66%
Estrogen receptor binding	+	0.5793	57.93%
Androgen receptor binding	-	0.5643	56.43%
Thyroid receptor binding	-	0.6422	64.22%
Glucocorticoid receptor binding	-	0.7429	74.29%
Aromatase binding	-	0.6067	60.67%
PPAR gamma	-	0.6805	68.05%
Honey bee toxicity	-	0.9187	91.87%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.9385	93.85%

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	91.71%	97.25%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.10%	96.61%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.98%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.95%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.05%	97.09%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	82.92%	89.05%
CHEMBL206	P03372	Estrogen receptor alpha	82.73%	97.64%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.24%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.51%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.36%	82.69%

Plants that contains it

• Cupressus bakeri

Cross-Links

• PubChem: 101670394
• LOTUS: LTS0226099
• wikiData: Q105016370