(1S,3R,5S,8S)-5,8,12,12-tetramethyl-2-oxatricyclo[6.4.0.01,3]dodecan-5-ol

Details

• Internal ID: 8fa6784a-7448-495f-b538-f710e2d42e91
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: (1S,3R,5S,8S)-5,8,12,12-tetramethyl-2-oxatricyclo[6.4.0.01,3]dodecan-5-ol
• SMILES (Canonical): CC1(CCCC2(C13C(O3)CC(CC2)(C)O)C)C
• SMILES (Isomeric): C[C@@]12CCCC([C@@]13[C@H](O3)C[C@@](CC2)(C)O)(C)C
• InChI: InChI=1S/C15H26O2/c1-12(2)6-5-7-13(3)8-9-14(4,16)10-11-15(12,13)17-11/h11,16H,5-10H2,1-4H3/t11-,13+,14+,15+/m1/s1
• InChI Key: BSLAWKTUBVGEDH-UNQGMJICSA-N
• Popularity: 0 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): 32.80 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 3.28
• 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	+	0.9943	99.43%
Caco-2	+	0.8985	89.85%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Lysosomes	0.5097	50.97%
OATP2B1 inhibitior	-	0.8489	84.89%
OATP1B1 inhibitior	+	0.9365	93.65%
OATP1B3 inhibitior	+	0.9579	95.79%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.8215	82.15%
P-glycoprotein inhibitior	-	0.9416	94.16%
P-glycoprotein substrate	-	0.8618	86.18%
CYP3A4 substrate	+	0.5666	56.66%
CYP2C9 substrate	-	0.6023	60.23%
CYP2D6 substrate	-	0.7528	75.28%
CYP3A4 inhibition	-	0.8900	89.00%
CYP2C9 inhibition	-	0.6332	63.32%
CYP2C19 inhibition	-	0.6642	66.42%
CYP2D6 inhibition	-	0.9467	94.67%
CYP1A2 inhibition	-	0.5310	53.10%
CYP2C8 inhibition	-	0.9354	93.54%
CYP inhibitory promiscuity	-	0.9829	98.29%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6617	66.17%
Eye corrosion	-	0.9334	93.34%
Eye irritation	+	0.7172	71.72%
Skin irritation	-	0.5686	56.86%
Skin corrosion	-	0.9150	91.50%
Ames mutagenesis	-	0.5482	54.82%
Human Ether-a-go-go-Related Gene inhibition	-	0.6498	64.98%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	-	0.6152	61.52%
skin sensitisation	+	0.4878	48.78%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.6189	61.89%
Acute Oral Toxicity (c)	III	0.7258	72.58%
Estrogen receptor binding	-	0.6535	65.35%
Androgen receptor binding	+	0.5415	54.15%
Thyroid receptor binding	-	0.5258	52.58%
Glucocorticoid receptor binding	-	0.6463	64.63%
Aromatase binding	-	0.5986	59.86%
PPAR gamma	-	0.7712	77.12%
Honey bee toxicity	-	0.8679	86.79%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	-	0.3748	37.48%

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	92.94%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.90%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.95%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.35%	85.14%
CHEMBL259	P32245	Melanocortin receptor 4	85.84%	95.38%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.16%	95.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.50%	96.61%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	81.05%	91.03%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.49%	100.00%
CHEMBL1951	P21397	Monoamine oxidase A	80.44%	91.49%

Plants that contains it

• Panax ginseng

Cross-Links

• PubChem: 101072541
• NPASS: NPC18393