3,11-Bis(hydroxymethyl)-4,7,12,14-tetraoxadispiro[4.2.48.25]tetradecane-1,2,9,10-tetrol

Details

• Internal ID: 6a1210fc-bb96-42be-af38-65eb0638f71e
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Disaccharides
• IUPAC Name: 3,11-bis(hydroxymethyl)-4,7,12,14-tetraoxadispiro[4.2.48.25]tetradecane-1,2,9,10-tetrol
• SMILES (Canonical): C1C2(C(C(C(O2)CO)O)O)OCC3(O1)C(C(C(O3)CO)O)O
• SMILES (Isomeric): C1C2(C(C(C(O2)CO)O)O)OCC3(O1)C(C(C(O3)CO)O)O
• InChI: InChI=1S/C12H20O10/c13-1-5-7(15)9(17)11(21-5)3-20-12(4-19-11)10(18)8(16)6(2-14)22-12/h5-10,13-18H,1-4H2
• InChI Key: DKOQIDXJOZQKIG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₀O₁₀
• Molecular Weight: 324.28 g/mol
• Exact Mass: 324.10564683 g/mol
• Topological Polar Surface Area (TPSA): 158.00 Ų
• XlogP: -3.70
• Atomic LogP (AlogP): -4.35
• H-Bond Acceptor: 10
• H-Bond Donor: 6
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9308	93.08%
Caco-2	-	0.8684	86.84%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6879	68.79%
OATP2B1 inhibitior	-	0.8582	85.82%
OATP1B1 inhibitior	+	0.9467	94.67%
OATP1B3 inhibitior	+	0.9632	96.32%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8258	82.58%
P-glycoprotein inhibitior	-	0.9173	91.73%
P-glycoprotein substrate	-	0.9541	95.41%
CYP3A4 substrate	-	0.6346	63.46%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8139	81.39%
CYP3A4 inhibition	-	0.9823	98.23%
CYP2C9 inhibition	-	0.9543	95.43%
CYP2C19 inhibition	-	0.8993	89.93%
CYP2D6 inhibition	-	0.9479	94.79%
CYP1A2 inhibition	-	0.9497	94.97%
CYP2C8 inhibition	-	0.9401	94.01%
CYP inhibitory promiscuity	-	0.9794	97.94%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6286	62.86%
Eye corrosion	-	0.9879	98.79%
Eye irritation	-	0.9562	95.62%
Skin irritation	-	0.8670	86.70%
Skin corrosion	-	0.9612	96.12%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4621	46.21%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.6949	69.49%
skin sensitisation	-	0.9416	94.16%
Respiratory toxicity	-	0.7667	76.67%
Reproductive toxicity	-	0.7444	74.44%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	+	0.6574	65.74%
Acute Oral Toxicity (c)	IV	0.4937	49.37%
Estrogen receptor binding	-	0.5978	59.78%
Androgen receptor binding	-	0.5338	53.38%
Thyroid receptor binding	+	0.6260	62.60%
Glucocorticoid receptor binding	-	0.6254	62.54%
Aromatase binding	+	0.7993	79.93%
PPAR gamma	+	0.6190	61.90%
Honey bee toxicity	-	0.8418	84.18%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	-	0.7191	71.91%

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	96.52%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.13%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	89.98%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.12%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.33%	96.61%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.20%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.37%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 3355893
• LOTUS: LTS0120749
• wikiData: Q104983536