2-Oxa-spiro[4.5]dec-8-ene-1,7-dione, 4,6-dihydroxy-3,10-dimethyl-

Details

• Internal ID: bc56522a-3faa-4428-bc33-f7a9ceb713fa
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: 4,6-dihydroxy-3,10-dimethyl-2-oxaspiro[4.5]dec-8-ene-1,7-dione
• InChI: InChI=1S/C11H14O5/c1-5-3-4-7(12)9(14)11(5)8(13)6(2)16-10(11)15/h3-6,8-9,13-14H,1-2H3
• InChI Key: YIOIHYRGWULMRJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄O₅
• Molecular Weight: 226.23 g/mol
• Exact Mass: 226.08412354 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: -0.40
• Atomic LogP (AlogP): -0.59
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

• 2-Oxa-spiro[4.5]dec-8-ene-1,7-dione, 4,6-dihydroxy-3,10-dimethyl-
• DTXSID50996348
• YIOIHYRGWULMRJ-UHFFFAOYSA-N
• 4,6-dihydroxy-3,10-dimethyl-2-oxaspiro[4.5]dec-8-ene-1,7-dione
• 2-Oxaspiro(4.5)dec-8-ene-1,7-dione, 4,6-dihydroxy-3,10-dimethyl-, (3R,4R,5S,6S,10R)-rel-(-)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8374	83.74%
Caco-2	-	0.7217	72.17%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6617	66.17%
OATP2B1 inhibitior	-	0.8617	86.17%
OATP1B1 inhibitior	+	0.9258	92.58%
OATP1B3 inhibitior	+	0.9386	93.86%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9316	93.16%
P-glycoprotein inhibitior	-	0.9323	93.23%
P-glycoprotein substrate	-	0.9148	91.48%
CYP3A4 substrate	-	0.5365	53.65%
CYP2C9 substrate	-	0.8185	81.85%
CYP2D6 substrate	-	0.8950	89.50%
CYP3A4 inhibition	-	0.8845	88.45%
CYP2C9 inhibition	-	0.9478	94.78%
CYP2C19 inhibition	-	0.9603	96.03%
CYP2D6 inhibition	-	0.9656	96.56%
CYP1A2 inhibition	-	0.9443	94.43%
CYP2C8 inhibition	-	0.9800	98.00%
CYP inhibitory promiscuity	-	0.9209	92.09%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.9043	90.43%
Carcinogenicity (trinary)	Non-required	0.4941	49.41%
Eye corrosion	-	0.9403	94.03%
Eye irritation	-	0.8835	88.35%
Skin irritation	+	0.5076	50.76%
Skin corrosion	-	0.7561	75.61%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8012	80.12%
Micronuclear	+	0.6700	67.00%
Hepatotoxicity	+	0.7625	76.25%
skin sensitisation	-	0.7389	73.89%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	+	0.5304	53.04%
Nephrotoxicity	+	0.6144	61.44%
Acute Oral Toxicity (c)	III	0.6020	60.20%
Estrogen receptor binding	-	0.7132	71.32%
Androgen receptor binding	-	0.5972	59.72%
Thyroid receptor binding	-	0.7303	73.03%
Glucocorticoid receptor binding	-	0.8963	89.63%
Aromatase binding	-	0.9198	91.98%
PPAR gamma	-	0.7403	74.03%
Honey bee toxicity	-	0.9273	92.73%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.8307	83.07%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.62%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.96%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	83.36%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.59%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.66%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.45%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 156787
• LOTUS: LTS0055909
• wikiData: Q82988088