(1R,7S,8R,10R)-7,8-dimethyl-10-propan-2-yl-2-oxatricyclo[5.3.1.03,8]undecan-3-ol

Details

• Internal ID: 70dcf85c-b37c-482e-9e67-83198c1516a6
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: (1R,7S,8R,10R)-7,8-dimethyl-10-propan-2-yl-2-oxatricyclo[5.3.1.03,8]undecan-3-ol
• SMILES (Canonical): CC(C)C1CC2(C3(CCCC2(OC1C3)O)C)C
• SMILES (Isomeric): CC(C)[C@H]1C[C@@]2([C@]3(CCCC2(O[C@@H]1C3)O)C)C
• InChI: InChI=1S/C15H26O2/c1-10(2)11-8-14(4)13(3)6-5-7-15(14,16)17-12(11)9-13/h10-12,16H,5-9H2,1-4H3/t11-,12-,13+,14-,15?/m1/s1
• InChI Key: UTNQUNGFEKWBQT-HHHGZCDHSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₂
• Molecular Weight: 238.37 g/mol
• Exact Mass: 238.193280068 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.34
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9865	98.65%
Caco-2	+	0.7576	75.76%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6054	60.54%
OATP2B1 inhibitior	-	0.8505	85.05%
OATP1B1 inhibitior	+	0.9333	93.33%
OATP1B3 inhibitior	+	0.9370	93.70%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.9116	91.16%
P-glycoprotein inhibitior	-	0.9343	93.43%
P-glycoprotein substrate	-	0.8566	85.66%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.8067	80.67%
CYP2D6 substrate	-	0.7748	77.48%
CYP3A4 inhibition	-	0.8916	89.16%
CYP2C9 inhibition	-	0.8720	87.20%
CYP2C19 inhibition	-	0.8052	80.52%
CYP2D6 inhibition	-	0.9640	96.40%
CYP1A2 inhibition	-	0.8094	80.94%
CYP2C8 inhibition	-	0.9136	91.36%
CYP inhibitory promiscuity	-	0.9823	98.23%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.7004	70.04%
Eye corrosion	-	0.9773	97.73%
Eye irritation	-	0.5367	53.67%
Skin irritation	-	0.5442	54.42%
Skin corrosion	-	0.9015	90.15%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6467	64.67%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	+	0.6126	61.26%
skin sensitisation	-	0.6072	60.72%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.6285	62.85%
Acute Oral Toxicity (c)	III	0.7822	78.22%
Estrogen receptor binding	-	0.5292	52.92%
Androgen receptor binding	+	0.5763	57.63%
Thyroid receptor binding	+	0.5239	52.39%
Glucocorticoid receptor binding	-	0.6779	67.79%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	-	0.7719	77.19%
Honey bee toxicity	-	0.9066	90.66%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.8696	86.96%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL230	P35354	Cyclooxygenase-2	96.00%	89.63%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.03%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.52%	91.11%
CHEMBL218	P21554	Cannabinoid CB1 receptor	91.67%	96.61%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.96%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.20%	94.45%
CHEMBL259	P32245	Melanocortin receptor 4	87.66%	95.38%
CHEMBL1937	Q92769	Histone deacetylase 2	87.10%	94.75%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.24%	85.14%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	84.05%	92.50%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.97%	82.69%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	82.54%	96.38%
CHEMBL4073	P09237	Matrix metalloproteinase 7	82.23%	97.56%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.17%	96.21%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.45%	93.56%

Plants that contains it

• Valeriana officinalis

Cross-Links

• PubChem: 101937315
• LOTUS: LTS0175661
• wikiData: Q104252137