5-Hydroxy-1-[3-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindole-2-carboxylic acid

Details

• Internal ID: 97a32a47-57ae-494f-b7cd-041dbe2aabb4
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: 5-hydroxy-1-[3-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindole-2-carboxylic acid
• InChI: InChI=1S/C31H37NO17/c1-45-19-6-12(2-4-17(19)46-30-27(41)25(39)23(37)20(10-33)48-30)3-5-22(36)32-14-9-18(16(35)8-13(14)7-15(32)29(43)44)47-31-28(42)26(40)24(38)21(11-34)49-31/h2-6,8-9,15,20-21,23-28,30-31,33-35,37-42H,7,10-11H2,1H3,(H,43,44)
• InChI Key: GRIGERORCOQKIJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₃₇NO₁₇
• Molecular Weight: 695.60 g/mol
• Exact Mass: 695.20614871 g/mol
• Topological Polar Surface Area (TPSA): 286.00 Ų
• XlogP: -1.70
• Atomic LogP (AlogP): -3.19
• H-Bond Acceptor: 16
• H-Bond Donor: 10
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5284	52.84%
Caco-2	-	0.8947	89.47%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Nucleus	0.3683	36.83%
OATP2B1 inhibitior	-	0.7170	71.70%
OATP1B1 inhibitior	+	0.8706	87.06%
OATP1B3 inhibitior	+	0.9460	94.60%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9029	90.29%
P-glycoprotein inhibitior	+	0.5971	59.71%
P-glycoprotein substrate	-	0.6423	64.23%
CYP3A4 substrate	+	0.6302	63.02%
CYP2C9 substrate	-	0.7966	79.66%
CYP2D6 substrate	-	0.8493	84.93%
CYP3A4 inhibition	-	0.8472	84.72%
CYP2C9 inhibition	-	0.7348	73.48%
CYP2C19 inhibition	-	0.8095	80.95%
CYP2D6 inhibition	-	0.8911	89.11%
CYP1A2 inhibition	-	0.8570	85.70%
CYP2C8 inhibition	+	0.5965	59.65%
CYP inhibitory promiscuity	-	0.7269	72.69%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.4879	48.79%
Eye corrosion	-	0.9885	98.85%
Eye irritation	-	0.9188	91.88%
Skin irritation	-	0.8061	80.61%
Skin corrosion	-	0.9433	94.33%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6824	68.24%
Micronuclear	+	0.9100	91.00%
Hepatotoxicity	-	0.7625	76.25%
skin sensitisation	-	0.8835	88.35%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.8752	87.52%
Acute Oral Toxicity (c)	III	0.6649	66.49%
Estrogen receptor binding	+	0.8271	82.71%
Androgen receptor binding	+	0.5715	57.15%
Thyroid receptor binding	+	0.5159	51.59%
Glucocorticoid receptor binding	+	0.5980	59.80%
Aromatase binding	-	0.5076	50.76%
PPAR gamma	+	0.6741	67.41%
Honey bee toxicity	-	0.8235	82.35%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6655	66.55%
Fish aquatic toxicity	+	0.7043	70.43%

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	98.65%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.46%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.11%	96.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.11%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.62%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.61%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.29%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.08%	95.56%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	89.11%	89.62%
CHEMBL4208	P20618	Proteasome component C5	89.07%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.64%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.69%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.11%	94.45%
CHEMBL1951	P21397	Monoamine oxidase A	82.68%	91.49%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.42%	92.94%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.00%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.69%	97.09%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.61%	89.50%
CHEMBL220	P22303	Acetylcholinesterase	80.60%	94.45%
CHEMBL3194	P02766	Transthyretin	80.22%	90.71%

Plants that contains it

• Portulaca oleracea

Cross-Links

• PubChem: 73797115
• LOTUS: LTS0224068
• wikiData: Q105016011