(3,6,9-Trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) 3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoate

Details

• Internal ID: 0d48f120-c2fa-4dc0-a9eb-de0987dd2fc7
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: (3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl) 3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoate
• InChI: InChI=1S/C30H36O11/c1-13-10-18(32)22-14(2)11-19(24-15(3)29(37)41-28(24)23(13)22)39-21(33)9-6-16-4-7-17(8-5-16)38-30-27(36)26(35)25(34)20(12-31)40-30/h4-5,7-8,10,15,19-20,23-28,30-31,34-36H,6,9,11-12H2,1-3H3
• InChI Key: BYXHHIFURZUBKJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₆O₁₁
• Molecular Weight: 572.60 g/mol
• Exact Mass: 572.22576196 g/mol
• Topological Polar Surface Area (TPSA): 169.00 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 0.75
• H-Bond Acceptor: 11
• H-Bond Donor: 4
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7963	79.63%
Caco-2	-	0.8123	81.23%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.8133	81.33%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8645	86.45%
OATP1B3 inhibitior	+	0.8391	83.91%
MATE1 inhibitior	-	0.9012	90.12%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.8290	82.90%
P-glycoprotein inhibitior	+	0.6989	69.89%
P-glycoprotein substrate	+	0.5563	55.63%
CYP3A4 substrate	+	0.6869	68.69%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8941	89.41%
CYP3A4 inhibition	-	0.7379	73.79%
CYP2C9 inhibition	-	0.7314	73.14%
CYP2C19 inhibition	-	0.7614	76.14%
CYP2D6 inhibition	-	0.8888	88.88%
CYP1A2 inhibition	-	0.6344	63.44%
CYP2C8 inhibition	+	0.5574	55.74%
CYP inhibitory promiscuity	-	0.7589	75.89%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5534	55.34%
Eye corrosion	-	0.9880	98.80%
Eye irritation	-	0.9242	92.42%
Skin irritation	-	0.7041	70.41%
Skin corrosion	-	0.9402	94.02%
Ames mutagenesis	-	0.5028	50.28%
Human Ether-a-go-go-Related Gene inhibition	+	0.7305	73.05%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	-	0.6574	65.74%
skin sensitisation	-	0.8678	86.78%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.6944	69.44%
Acute Oral Toxicity (c)	III	0.4157	41.57%
Estrogen receptor binding	+	0.7273	72.73%
Androgen receptor binding	+	0.6485	64.85%
Thyroid receptor binding	-	0.5254	52.54%
Glucocorticoid receptor binding	+	0.6678	66.78%
Aromatase binding	-	0.6050	60.50%
PPAR gamma	+	0.6256	62.56%
Honey bee toxicity	-	0.6710	67.10%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5950	59.50%
Fish aquatic toxicity	+	0.9746	97.46%

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	96.79%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.93%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.89%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.60%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.58%	86.33%
CHEMBL220	P22303	Acetylcholinesterase	92.53%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.51%	95.89%
CHEMBL3437	Q16853	Amine oxidase, copper containing	92.36%	94.00%
CHEMBL4072	P07858	Cathepsin B	91.96%	93.67%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.33%	94.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	90.54%	94.80%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.44%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.72%	99.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.80%	97.25%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	87.29%	96.37%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.72%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.11%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	82.33%	90.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.08%	85.14%
CHEMBL3714130	P46095	G-protein coupled receptor 6	81.65%	97.36%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.53%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.93%	90.71%
CHEMBL4208	P20618	Proteasome component C5	80.73%	90.00%

Plants that contains it

• Takhtajaniantha pseudodivaricata

Cross-Links

• PubChem: 73316177
• LOTUS: LTS0220396
• wikiData: Q104950067