massarigenin D

Details

• Internal ID: 3d142a8a-365e-447d-9fde-16318a6b83f0
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: (4R,5R,6S,10R)-4,6-dihydroxy-10-methyl-3-methylidene-2-oxaspiro[4.5]dec-8-ene-1,7-dione
• InChI: InChI=1S/C11H12O5/c1-5-3-4-7(12)9(14)11(5)8(13)6(2)16-10(11)15/h3-5,8-9,13-14H,2H2,1H3/t5-,8+,9-,11-/m1/s1
• InChI Key: MWZYYACVPIJBPD-YVLQXNEASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₂O₅
• Molecular Weight: 224.21 g/mol
• Exact Mass: 224.06847348 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: -0.60
• Atomic LogP (AlogP): -0.46
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

• CHEMBL502165

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8868	88.68%
Caco-2	-	0.7473	74.73%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6363	63.63%
OATP2B1 inhibitior	-	0.8610	86.10%
OATP1B1 inhibitior	+	0.9073	90.73%
OATP1B3 inhibitior	+	0.9496	94.96%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9339	93.39%
P-glycoprotein inhibitior	-	0.9395	93.95%
P-glycoprotein substrate	-	0.9267	92.67%
CYP3A4 substrate	-	0.5230	52.30%
CYP2C9 substrate	-	0.8165	81.65%
CYP2D6 substrate	-	0.8902	89.02%
CYP3A4 inhibition	-	0.9036	90.36%
CYP2C9 inhibition	-	0.9289	92.89%
CYP2C19 inhibition	-	0.9233	92.33%
CYP2D6 inhibition	-	0.9677	96.77%
CYP1A2 inhibition	-	0.8986	89.86%
CYP2C8 inhibition	-	0.9421	94.21%
CYP inhibitory promiscuity	-	0.8968	89.68%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.9043	90.43%
Carcinogenicity (trinary)	Non-required	0.4871	48.71%
Eye corrosion	-	0.9348	93.48%
Eye irritation	+	0.6876	68.76%
Skin irritation	+	0.5510	55.10%
Skin corrosion	-	0.7686	76.86%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8769	87.69%
Micronuclear	+	0.6700	67.00%
Hepatotoxicity	+	0.6908	69.08%
skin sensitisation	-	0.6721	67.21%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.6660	66.60%
Acute Oral Toxicity (c)	III	0.5444	54.44%
Estrogen receptor binding	-	0.6859	68.59%
Androgen receptor binding	-	0.5504	55.04%
Thyroid receptor binding	-	0.7008	70.08%
Glucocorticoid receptor binding	-	0.8075	80.75%
Aromatase binding	-	0.7575	75.75%
PPAR gamma	-	0.5593	55.93%
Honey bee toxicity	-	0.9085	90.85%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9214	92.14%

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	88.43%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.39%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.34%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	81.00%	94.73%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.87%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.18%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10263028
• LOTUS: LTS0034934
• wikiData: Q105173928