(1R,2R,4R,7R,10R)-2,7,11,11-tetramethyl-3,12-dioxatetracyclo[8.2.1.01,7.02,4]tridecane

Details

• Internal ID: 9bbcda0d-6bbb-4f4f-a286-1a5ec2784f39
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Agarofurans
• IUPAC Name: (1R,2R,4R,7R,10R)-2,7,11,11-tetramethyl-3,12-dioxatetracyclo[8.2.1.01,7.02,4]tridecane
• SMILES (Canonical): CC1(C2CCC3(CCC4C(C3(C2)O1)(O4)C)C)C
• SMILES (Isomeric): C[C@]12CC[C@@H]3C[C@@]1([C@]4([C@H](O4)CC2)C)OC3(C)C
• InChI: InChI=1S/C15H24O2/c1-12(2)10-5-7-13(3)8-6-11-14(4,16-11)15(13,9-10)17-12/h10-11H,5-9H2,1-4H3/t10-,11-,13-,14-,15-/m1/s1
• InChI Key: SMVQLPPNRFDHMB-OKNSCYNVSA-N
• Popularity: 2 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): 21.80 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 3.29
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9933	99.33%
Caco-2	+	0.8639	86.39%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.3924	39.24%
OATP2B1 inhibitior	-	0.8502	85.02%
OATP1B1 inhibitior	+	0.9359	93.59%
OATP1B3 inhibitior	+	0.9681	96.81%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.9563	95.63%
P-glycoprotein inhibitior	-	0.9105	91.05%
P-glycoprotein substrate	-	0.8731	87.31%
CYP3A4 substrate	+	0.5388	53.88%
CYP2C9 substrate	-	0.6370	63.70%
CYP2D6 substrate	-	0.7389	73.89%
CYP3A4 inhibition	-	0.9537	95.37%
CYP2C9 inhibition	-	0.6697	66.97%
CYP2C19 inhibition	-	0.5185	51.85%
CYP2D6 inhibition	-	0.9185	91.85%
CYP1A2 inhibition	-	0.5840	58.40%
CYP2C8 inhibition	-	0.7359	73.59%
CYP inhibitory promiscuity	-	0.8579	85.79%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7400	74.00%
Carcinogenicity (trinary)	Non-required	0.6197	61.97%
Eye corrosion	-	0.9605	96.05%
Eye irritation	+	0.5291	52.91%
Skin irritation	-	0.7256	72.56%
Skin corrosion	-	0.9343	93.43%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5252	52.52%
Micronuclear	-	0.7000	70.00%
Hepatotoxicity	-	0.5779	57.79%
skin sensitisation	-	0.6159	61.59%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	-	0.7000	70.00%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	+	0.6419	64.19%
Acute Oral Toxicity (c)	III	0.6466	64.66%
Estrogen receptor binding	-	0.5200	52.00%
Androgen receptor binding	+	0.6217	62.17%
Thyroid receptor binding	+	0.5419	54.19%
Glucocorticoid receptor binding	-	0.6468	64.68%
Aromatase binding	+	0.6478	64.78%
PPAR gamma	-	0.6472	64.72%
Honey bee toxicity	-	0.8218	82.18%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.8484	84.84%

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	91.80%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.95%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.63%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.46%	96.61%
CHEMBL259	P32245	Melanocortin receptor 4	86.10%	95.38%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.49%	91.11%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.77%	97.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.91%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	80.99%	94.75%

Plants that contains it

• Alpinia japonica

Cross-Links

• PubChem: 11770472
• LOTUS: LTS0266604
• wikiData: Q105256194