2-[4-[3-(4-Hydroxy-3,5-dimethoxycyclohexa-1,5-dien-1-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxycyclohexa-2,4-dien-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: ea4fe580-8819-41eb-8285-feecd04a1648
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: 2-[4-[3-(4-hydroxy-3,5-dimethoxycyclohexa-1,5-dien-1-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxycyclohexa-2,4-dien-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• InChI: InChI=1S/C28H40O13/c1-34-16-5-12(6-17(35-2)21(16)30)25-14-10-39-26(15(14)11-38-25)13-7-18(36-3)27(19(8-13)37-4)41-28-24(33)23(32)22(31)20(9-29)40-28/h5-8,14-16,18,20-33H,9-11H2,1-4H3
• InChI Key: GIRHERUVBSWUPK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₀O₁₃
• Molecular Weight: 584.60 g/mol
• Exact Mass: 584.24689133 g/mol
• Topological Polar Surface Area (TPSA): 175.00 Ų
• XlogP: -2.90
• Atomic LogP (AlogP): -1.47
• H-Bond Acceptor: 13
• H-Bond Donor: 5
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5644	56.44%
Caco-2	-	0.8658	86.58%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.7361	73.61%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8634	86.34%
OATP1B3 inhibitior	+	0.9633	96.33%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.4842	48.42%
P-glycoprotein inhibitior	-	0.5000	50.00%
P-glycoprotein substrate	-	0.7114	71.14%
CYP3A4 substrate	+	0.6358	63.58%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8400	84.00%
CYP3A4 inhibition	-	0.9212	92.12%
CYP2C9 inhibition	-	0.8982	89.82%
CYP2C19 inhibition	-	0.8187	81.87%
CYP2D6 inhibition	-	0.9112	91.12%
CYP1A2 inhibition	-	0.8928	89.28%
CYP2C8 inhibition	-	0.6578	65.78%
CYP inhibitory promiscuity	-	0.6467	64.67%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6247	62.47%
Eye corrosion	-	0.9868	98.68%
Eye irritation	-	0.9327	93.27%
Skin irritation	-	0.8003	80.03%
Skin corrosion	-	0.9578	95.78%
Ames mutagenesis	+	0.5868	58.68%
Human Ether-a-go-go-Related Gene inhibition	+	0.7032	70.32%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	-	0.7427	74.27%
skin sensitisation	-	0.8888	88.88%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.8255	82.55%
Acute Oral Toxicity (c)	III	0.4353	43.53%
Estrogen receptor binding	+	0.7119	71.19%
Androgen receptor binding	+	0.6991	69.91%
Thyroid receptor binding	+	0.5738	57.38%
Glucocorticoid receptor binding	+	0.6121	61.21%
Aromatase binding	-	0.5100	51.00%
PPAR gamma	+	0.6602	66.02%
Honey bee toxicity	-	0.7536	75.36%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7700	77.00%
Fish aquatic toxicity	+	0.7763	77.63%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.81%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.87%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.30%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	88.27%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.39%	97.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.89%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	82.61%	94.73%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.21%	86.92%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.20%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162968478
• LOTUS: LTS0104044
• wikiData: Q105009163