Urechitol A

Details

• Internal ID: b5fdf807-7641-491d-b033-81379ccf3a0a
• Taxonomy: Organoheterocyclic compounds > Furofurans > Isosorbides
• IUPAC Name: (1S,2R,4R,6S,7S,9S,10R,11R)-2,9-dimethoxy-6,11-dimethyl-5,8,12-trioxatetracyclo[7.3.1.02,7.07,11]tridecane-4,10-diol
• InChI: InChI=1S/C14H22O7/c1-7-14-11(2)10(16)13(18-4,21-14)5-8(20-11)12(14,17-3)6-9(15)19-7/h7-10,15-16H,5-6H2,1-4H3/t7-,8-,9+,10+,11+,12+,13-,14-/m0/s1
• InChI Key: IKYAAPKEBRREBQ-BFAGSNKISA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₂O₇
• Molecular Weight: 302.32 g/mol
• Exact Mass: 302.13655304 g/mol
• Topological Polar Surface Area (TPSA): 86.60 Ų
• XlogP: -1.30
• Atomic LogP (AlogP): -0.47
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• RefChem:933844
• (1S,2R,4R,6S,7S,9S,10R,11R)-2,9-dimethoxy-6,11-dimethyl-5,8,12-trioxatetracyclo(7.3.1.02,7.07,11)tridecane-4,10-diol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9391	93.91%
Caco-2	+	0.5146	51.46%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.4788	47.88%
OATP2B1 inhibitior	-	0.8537	85.37%
OATP1B1 inhibitior	+	0.9169	91.69%
OATP1B3 inhibitior	+	0.8758	87.58%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8894	88.94%
P-glycoprotein inhibitior	-	0.8884	88.84%
P-glycoprotein substrate	-	0.7494	74.94%
CYP3A4 substrate	+	0.5980	59.80%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8171	81.71%
CYP3A4 inhibition	-	0.8900	89.00%
CYP2C9 inhibition	-	0.9502	95.02%
CYP2C19 inhibition	-	0.9036	90.36%
CYP2D6 inhibition	-	0.9296	92.96%
CYP1A2 inhibition	-	0.8646	86.46%
CYP2C8 inhibition	-	0.8426	84.26%
CYP inhibitory promiscuity	-	0.9590	95.90%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.4776	47.76%
Eye corrosion	-	0.9871	98.71%
Eye irritation	-	0.8230	82.30%
Skin irritation	-	0.7170	71.70%
Skin corrosion	-	0.9165	91.65%
Ames mutagenesis	+	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6098	60.98%
Micronuclear	-	0.6300	63.00%
Hepatotoxicity	-	0.6600	66.00%
skin sensitisation	-	0.8631	86.31%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.5972	59.72%
Acute Oral Toxicity (c)	III	0.3787	37.87%
Estrogen receptor binding	+	0.7069	70.69%
Androgen receptor binding	+	0.6845	68.45%
Thyroid receptor binding	+	0.7081	70.81%
Glucocorticoid receptor binding	+	0.5849	58.49%
Aromatase binding	+	0.6190	61.90%
PPAR gamma	+	0.5731	57.31%
Honey bee toxicity	-	0.5610	56.10%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	-	0.3994	39.94%

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	95.87%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.39%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	93.47%	83.82%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.69%	97.25%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	90.04%	97.14%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.38%	96.61%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.86%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.45%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	81.61%	91.19%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	80.25%	91.03%

Plants that contains it

• Pentalinon andrieuxii

Cross-Links

• PubChem: 42640294
• LOTUS: LTS0051160
• wikiData: Q105115014