2-Hydroxy-9-methoxy-2,3-dimethyl-4-methylidene-1,6-dioxaspiro[4.4]non-8-en-7-one

Details

• Internal ID: 366878db-429f-4f89-88d2-f6e651bdb01f
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
• IUPAC Name: 2-hydroxy-9-methoxy-2,3-dimethyl-4-methylidene-1,6-dioxaspiro[4.4]non-8-en-7-one
• InChI: InChI=1S/C11H14O5/c1-6-7(2)11(16-10(6,3)13)8(14-4)5-9(12)15-11/h5-6,13H,2H2,1,3-4H3
• InChI Key: UEYMIBGYKZFDMD-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): 65.00 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): 0.70
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• 179308-49-7
• 2-hydroxy-9-methoxy-2,3-dimethyl-4-methylidene-1,6-dioxaspiro[4.4]non-8-en-7-one
• 7-hydroxy-4-methoxy-7,8-dimethyl-9-methylene-1,6-dioxaspiro[4.4]non-3-en-2-one
• HY-N8536
• AKOS040756326
• BS-1375
• CS-0145943
• Papyracillic acid (mezcla de diastereoisomeros)

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9302	93.02%
Caco-2	-	0.5450	54.50%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6154	61.54%
OATP2B1 inhibitior	-	0.8603	86.03%
OATP1B1 inhibitior	+	0.8730	87.30%
OATP1B3 inhibitior	+	0.9051	90.51%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9142	91.42%
P-glycoprotein inhibitior	-	0.8950	89.50%
P-glycoprotein substrate	-	0.8663	86.63%
CYP3A4 substrate	+	0.5703	57.03%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8810	88.10%
CYP3A4 inhibition	-	0.6556	65.56%
CYP2C9 inhibition	-	0.9472	94.72%
CYP2C19 inhibition	-	0.7616	76.16%
CYP2D6 inhibition	-	0.9413	94.13%
CYP1A2 inhibition	-	0.8452	84.52%
CYP2C8 inhibition	-	0.8600	86.00%
CYP inhibitory promiscuity	-	0.8565	85.65%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Danger	0.4545	45.45%
Eye corrosion	-	0.9192	91.92%
Eye irritation	-	0.5000	50.00%
Skin irritation	-	0.6843	68.43%
Skin corrosion	-	0.9635	96.35%
Ames mutagenesis	-	0.5824	58.24%
Human Ether-a-go-go-Related Gene inhibition	-	0.7627	76.27%
Micronuclear	-	0.5500	55.00%
Hepatotoxicity	+	0.5476	54.76%
skin sensitisation	-	0.7159	71.59%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.7581	75.81%
Acute Oral Toxicity (c)	III	0.3560	35.60%
Estrogen receptor binding	+	0.5995	59.95%
Androgen receptor binding	+	0.5632	56.32%
Thyroid receptor binding	+	0.5417	54.17%
Glucocorticoid receptor binding	-	0.5620	56.20%
Aromatase binding	-	0.6281	62.81%
PPAR gamma	-	0.5954	59.54%
Honey bee toxicity	-	0.8457	84.57%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.8023	80.23%

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	97.18%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.53%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.81%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.34%	95.56%
CHEMBL2581	P07339	Cathepsin D	87.40%	98.95%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.86%	91.07%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.16%	92.94%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.90%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.59%	94.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.06%	97.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.60%	97.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.11%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10220164
• LOTUS: LTS0089338
• wikiData: Q104198152