Geodoxin

Details

• Internal ID: d8834171-ae0f-490d-8e4d-2745634d1811
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
• IUPAC Name: methyl 6,8-dichloro-5-hydroxy-5'-methoxy-7-methyl-3',4-dioxospiro[1,3-benzodioxine-2,6'-cyclohexa-1,4-diene]-1'-carboxylate
• InChI: InChI=1S/C17H12Cl2O8/c1-6-11(18)13(21)10-14(12(6)19)26-17(27-16(10)23)8(15(22)25-3)4-7(20)5-9(17)24-2/h4-5,21H,1-3H3
• InChI Key: UUKUTWRPYUMVID-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₂Cl₂O₈
• Molecular Weight: 415.20 g/mol
• Exact Mass: 413.9909227 g/mol
• Topological Polar Surface Area (TPSA): 108.00 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 2.47
• H-Bond Acceptor: 8
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• UUKUTWRPYUMVID-UHFFFAOYSA-N
• Spiro[1,3-benzodioxan-2,1'-[2,5]cyclohexadiene]-2'-carboxylic acid, 6,8-dichloro-5-hydroxy-6'-methoxy-7-methyl-4,4'-dioxo-, methyl ester
• Spiro[4H-1,3-benzodioxin-2,1'-[2,5]cyclohexadiene]-2'-carboxylic acid, 6,8-dichloro-5-hydroxy-6'-methoxy-7-methyl-4,4'-dioxo-, methyl ester

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9751	97.51%
Caco-2	+	0.6727	67.27%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5862	58.62%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.6886	68.86%
OATP1B3 inhibitior	+	0.8637	86.37%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9346	93.46%
P-glycoprotein inhibitior	-	0.6371	63.71%
P-glycoprotein substrate	-	0.7935	79.35%
CYP3A4 substrate	+	0.6618	66.18%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8858	88.58%
CYP3A4 inhibition	-	0.6610	66.10%
CYP2C9 inhibition	-	0.7641	76.41%
CYP2C19 inhibition	-	0.5000	50.00%
CYP2D6 inhibition	-	0.8856	88.56%
CYP1A2 inhibition	-	0.8026	80.26%
CYP2C8 inhibition	+	0.6891	68.91%
CYP inhibitory promiscuity	-	0.5479	54.79%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8575	85.75%
Carcinogenicity (trinary)	Danger	0.7666	76.66%
Eye corrosion	-	0.9818	98.18%
Eye irritation	-	0.5365	53.65%
Skin irritation	-	0.6555	65.55%
Skin corrosion	-	0.9422	94.22%
Ames mutagenesis	-	0.5954	59.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4635	46.35%
Micronuclear	+	0.6374	63.74%
Hepatotoxicity	+	0.6052	60.52%
skin sensitisation	-	0.7958	79.58%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	+	0.6140	61.40%
Acute Oral Toxicity (c)	III	0.4463	44.63%
Estrogen receptor binding	+	0.9222	92.22%
Androgen receptor binding	+	0.5214	52.14%
Thyroid receptor binding	+	0.5593	55.93%
Glucocorticoid receptor binding	+	0.8431	84.31%
Aromatase binding	+	0.6575	65.75%
PPAR gamma	+	0.8810	88.10%
Honey bee toxicity	-	0.8905	89.05%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9873	98.73%

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	99.47%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.70%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.17%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	88.78%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.90%	95.56%
CHEMBL4208	P20618	Proteasome component C5	87.46%	90.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.48%	91.07%
CHEMBL2581	P07339	Cathepsin D	86.24%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.72%	86.33%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	82.63%	94.42%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	82.39%	96.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.98%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 612776
• LOTUS: LTS0135071
• wikiData: Q105279404