10-Hydroxy-10-(hydroxymethyl)-2,2,6-trimethyl-7,8-dioxatricyclo[7.3.1.01,6]tridecan-5-one

Details

• Internal ID: e1d5eee8-a7d3-4783-bbb2-2100d00fbe49
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Chamigranes
• IUPAC Name: 10-hydroxy-10-(hydroxymethyl)-2,2,6-trimethyl-7,8-dioxatricyclo[7.3.1.01,6]tridecan-5-one
• InChI: InChI=1S/C15H24O5/c1-12(2)5-4-10(17)13(3)15(12)7-6-14(18,9-16)11(8-15)19-20-13/h11,16,18H,4-9H2,1-3H3
• InChI Key: HYSZRAXVRXDIDT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₅
• Molecular Weight: 284.35 g/mol
• Exact Mass: 284.16237386 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 1.36
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8985	89.85%
Caco-2	-	0.5159	51.59%
Blood Brain Barrier	-	0.5115	51.15%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7611	76.11%
OATP2B1 inhibitior	-	0.8505	85.05%
OATP1B1 inhibitior	+	0.9209	92.09%
OATP1B3 inhibitior	+	0.8702	87.02%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.6334	63.34%
P-glycoprotein inhibitior	-	0.8955	89.55%
P-glycoprotein substrate	-	0.8581	85.81%
CYP3A4 substrate	+	0.5763	57.63%
CYP2C9 substrate	-	0.8148	81.48%
CYP2D6 substrate	-	0.8085	80.85%
CYP3A4 inhibition	-	0.7786	77.86%
CYP2C9 inhibition	-	0.8884	88.84%
CYP2C19 inhibition	-	0.8987	89.87%
CYP2D6 inhibition	-	0.9563	95.63%
CYP1A2 inhibition	-	0.7506	75.06%
CYP2C8 inhibition	-	0.8825	88.25%
CYP inhibitory promiscuity	-	0.9888	98.88%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6723	67.23%
Eye corrosion	-	0.9882	98.82%
Eye irritation	-	0.8982	89.82%
Skin irritation	-	0.6817	68.17%
Skin corrosion	-	0.9415	94.15%
Ames mutagenesis	-	0.6037	60.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.7397	73.97%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.5591	55.91%
skin sensitisation	-	0.8684	86.84%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.6293	62.93%
Acute Oral Toxicity (c)	III	0.5666	56.66%
Estrogen receptor binding	+	0.6087	60.87%
Androgen receptor binding	+	0.5680	56.80%
Thyroid receptor binding	-	0.5739	57.39%
Glucocorticoid receptor binding	-	0.5148	51.48%
Aromatase binding	+	0.5780	57.80%
PPAR gamma	-	0.5939	59.39%
Honey bee toxicity	-	0.9524	95.24%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.8172	81.72%

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	95.04%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.25%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.75%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.42%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.01%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.69%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.34%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.52%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.49%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.27%	85.14%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	80.93%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	80.31%	94.75%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	80.04%	98.46%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 75215100
• LOTUS: LTS0248722
• wikiData: Q104168532