4-(2-Hydroxy-1,4-dimethylcyclohex-3-en-1-yl)-4-methyl-1-oxaspiro[2.4]heptane-6,7-diol

Details

• Internal ID: d579aa2e-c3d6-4a7a-9b4c-eece36b409a0
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives
• IUPAC Name: 4-(2-hydroxy-1,4-dimethylcyclohex-3-en-1-yl)-4-methyl-1-oxaspiro[2.4]heptane-6,7-diol
• SMILES (Canonical): CC1=CC(C(CC1)(C)C2(CC(C(C23CO3)O)O)C)O
• SMILES (Isomeric): CC1=CC(C(CC1)(C)C2(CC(C(C23CO3)O)O)C)O
• InChI: InChI=1S/C15H24O4/c1-9-4-5-13(2,11(17)6-9)14(3)7-10(16)12(18)15(14)8-19-15/h6,10-12,16-18H,4-5,7-8H2,1-3H3
• InChI Key: WGOGDSNCSQGSSF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₄
• Molecular Weight: 268.35 g/mol
• Exact Mass: 268.16745924 g/mol
• Topological Polar Surface Area (TPSA): 73.20 Ų
• XlogP: 0.30
• Atomic LogP (AlogP): 0.99
• H-Bond Acceptor: 4
• 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	+	0.9592	95.92%
Caco-2	+	0.5972	59.72%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6658	66.58%
OATP2B1 inhibitior	-	0.8506	85.06%
OATP1B1 inhibitior	+	0.9021	90.21%
OATP1B3 inhibitior	+	0.9604	96.04%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6083	60.83%
BSEP inhibitior	-	0.7472	74.72%
P-glycoprotein inhibitior	-	0.9349	93.49%
P-glycoprotein substrate	-	0.8222	82.22%
CYP3A4 substrate	+	0.5636	56.36%
CYP2C9 substrate	-	0.8067	80.67%
CYP2D6 substrate	-	0.7648	76.48%
CYP3A4 inhibition	-	0.8782	87.82%
CYP2C9 inhibition	-	0.7804	78.04%
CYP2C19 inhibition	-	0.8087	80.87%
CYP2D6 inhibition	-	0.9368	93.68%
CYP1A2 inhibition	-	0.7934	79.34%
CYP2C8 inhibition	-	0.7533	75.33%
CYP inhibitory promiscuity	-	0.9541	95.41%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5778	57.78%
Eye corrosion	-	0.9865	98.65%
Eye irritation	-	0.8811	88.11%
Skin irritation	-	0.5841	58.41%
Skin corrosion	-	0.9410	94.10%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5907	59.07%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	+	0.5284	52.84%
skin sensitisation	-	0.8230	82.30%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.5309	53.09%
Acute Oral Toxicity (c)	III	0.3466	34.66%
Estrogen receptor binding	-	0.5185	51.85%
Androgen receptor binding	+	0.6687	66.87%
Thyroid receptor binding	-	0.5211	52.11%
Glucocorticoid receptor binding	-	0.4864	48.64%
Aromatase binding	+	0.5359	53.59%
PPAR gamma	-	0.6605	66.05%
Honey bee toxicity	-	0.8387	83.87%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9342	93.42%

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	94.02%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.20%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.29%	85.14%
CHEMBL2581	P07339	Cathepsin D	89.09%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.81%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.61%	92.94%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.52%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.71%	97.09%
CHEMBL259	P32245	Melanocortin receptor 4	82.57%	95.38%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.12%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.58%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.05%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163027903
• LOTUS: LTS0101775
• wikiData: Q105304671