CID 11379937

Details

• Internal ID: 0dda9acb-4c81-4380-9231-8b992c02b82a
• Taxonomy: Organoheterocyclic compounds > Dioxolopyrans
• IUPAC Name: (3'aS,4R,7'R,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-ol
• SMILES (Canonical): CC1(OCC2(O1)C(C3C(CO2)OC(O3)(C)C)O)C
• SMILES (Isomeric): CC1(OC[C@@]2(O1)[C@@H]([C@@H]3[C@H](CO2)OC(O3)(C)C)O)C
• InChI: InChI=1S/C12H20O6/c1-10(2)15-6-12(18-10)9(13)8-7(5-14-12)16-11(3,4)17-8/h7-9,13H,5-6H2,1-4H3/t7-,8-,9+,12+/m0/s1
• InChI Key: NFHXOQDPQIQPKT-APOZVJGGSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₀O₆
• Molecular Weight: 260.28 g/mol
• Exact Mass: 260.12598835 g/mol
• Topological Polar Surface Area (TPSA): 66.40 Ų
• XlogP: -0.30
• Atomic LogP (AlogP): 0.38
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8343	83.43%
Caco-2	+	0.5294	52.94%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6560	65.60%
OATP2B1 inhibitior	-	0.8534	85.34%
OATP1B1 inhibitior	+	0.9426	94.26%
OATP1B3 inhibitior	+	0.9106	91.06%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.8980	89.80%
P-glycoprotein inhibitior	-	0.8666	86.66%
P-glycoprotein substrate	-	0.7724	77.24%
CYP3A4 substrate	-	0.5304	53.04%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7863	78.63%
CYP3A4 inhibition	-	0.9662	96.62%
CYP2C9 inhibition	-	0.9015	90.15%
CYP2C19 inhibition	-	0.8644	86.44%
CYP2D6 inhibition	-	0.9429	94.29%
CYP1A2 inhibition	-	0.8694	86.94%
CYP2C8 inhibition	-	0.8889	88.89%
CYP inhibitory promiscuity	-	0.9741	97.41%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5658	56.58%
Eye corrosion	-	0.9769	97.69%
Eye irritation	-	0.8978	89.78%
Skin irritation	-	0.8289	82.89%
Skin corrosion	-	0.9317	93.17%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6393	63.93%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.8716	87.16%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.7051	70.51%
Acute Oral Toxicity (c)	III	0.5947	59.47%
Estrogen receptor binding	-	0.6541	65.41%
Androgen receptor binding	-	0.6317	63.17%
Thyroid receptor binding	+	0.6033	60.33%
Glucocorticoid receptor binding	-	0.5998	59.98%
Aromatase binding	-	0.6277	62.77%
PPAR gamma	+	0.6314	63.14%
Honey bee toxicity	-	0.8666	86.66%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	-	0.4868	48.68%

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	94.19%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.75%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.50%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.37%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.06%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.07%	97.09%

Plants that contains it

• Juglans regia

Cross-Links

• PubChem: 11379937
• LOTUS: LTS0007638
• wikiData: Q105178480