9-Methoxy-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,5,6-triol

Details

• Internal ID: ea1b7adf-5130-4e7a-82cc-5aa5024a31dc
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Iridoids and derivatives
• IUPAC Name: 9-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undecane-4,5,6-triol
• SMILES (Canonical): COC1CC2C3C(O1)OCC3(C(C2O)O)O
• SMILES (Isomeric): COC1CC2C3C(O1)OCC3(C(C2O)O)O
• InChI: InChI=1S/C10H16O6/c1-14-5-2-4-6-9(16-5)15-3-10(6,13)8(12)7(4)11/h4-9,11-13H,2-3H2,1H3
• InChI Key: LVAWHTOAFSCIIW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆O₆
• Molecular Weight: 232.23 g/mol
• Exact Mass: 232.09468823 g/mol
• Topological Polar Surface Area (TPSA): 88.40 Ų
• XlogP: -1.70
• Atomic LogP (AlogP): -1.57
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5888	58.88%
Caco-2	-	0.8679	86.79%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.5441	54.41%
OATP2B1 inhibitior	-	0.8580	85.80%
OATP1B1 inhibitior	+	0.9327	93.27%
OATP1B3 inhibitior	+	0.9576	95.76%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9621	96.21%
P-glycoprotein inhibitior	-	0.9630	96.30%
P-glycoprotein substrate	-	0.7869	78.69%
CYP3A4 substrate	+	0.5352	53.52%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7861	78.61%
CYP3A4 inhibition	-	0.9843	98.43%
CYP2C9 inhibition	-	0.9537	95.37%
CYP2C19 inhibition	-	0.9158	91.58%
CYP2D6 inhibition	-	0.9239	92.39%
CYP1A2 inhibition	-	0.9008	90.08%
CYP2C8 inhibition	-	0.8015	80.15%
CYP inhibitory promiscuity	-	0.9789	97.89%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5955	59.55%
Eye corrosion	-	0.9881	98.81%
Eye irritation	-	0.9495	94.95%
Skin irritation	-	0.7893	78.93%
Skin corrosion	-	0.9394	93.94%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5255	52.55%
Micronuclear	-	0.7000	70.00%
Hepatotoxicity	-	0.6051	60.51%
skin sensitisation	-	0.8948	89.48%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.5656	56.56%
Acute Oral Toxicity (c)	III	0.4286	42.86%
Estrogen receptor binding	-	0.7074	70.74%
Androgen receptor binding	-	0.6957	69.57%
Thyroid receptor binding	+	0.5731	57.31%
Glucocorticoid receptor binding	-	0.7001	70.01%
Aromatase binding	-	0.7021	70.21%
PPAR gamma	-	0.5468	54.68%
Honey bee toxicity	-	0.7378	73.78%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	-	0.7561	75.61%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.63%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.79%	91.11%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.77%	92.94%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.11%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.06%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	87.18%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.82%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.84%	94.00%
CHEMBL221	P23219	Cyclooxygenase-1	80.85%	90.17%

Plants that contains it

• Ailanthus integrifolia

Cross-Links

• PubChem: 14413754
• LOTUS: LTS0003536
• wikiData: Q104403534