Isoleiocarposide

Details

• Internal ID: 6bd70e6b-0392-464f-b492-7a970ded87ae
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: [2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 3-hydroxy-2-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
• InChI: InChI=1S/C27H34O16/c1-38-24-12(30)6-7-14(41-27-23(36)21(34)19(32)16(9-29)43-27)17(24)25(37)39-10-11-4-2-3-5-13(11)40-26-22(35)20(33)18(31)15(8-28)42-26/h2-7,15-16,18-23,26-36H,8-10H2,1H3/t15-,16-,18-,19-,20+,21+,22-,23-,26-,27-/m1/s1
• InChI Key: GDICUPUSTBIHCU-WRXRYXBBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₄O₁₆
• Molecular Weight: 614.50 g/mol
• Exact Mass: 614.18468499 g/mol
• Topological Polar Surface Area (TPSA): 255.00 Ų
• XlogP: -1.40
• Atomic LogP (AlogP): -2.88
• H-Bond Acceptor: 16
• H-Bond Donor: 9
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8264	82.64%
Caco-2	-	0.9105	91.05%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.8571	85.71%
Subcellular localzation	Mitochondria	0.6434	64.34%
OATP2B1 inhibitior	-	0.8495	84.95%
OATP1B1 inhibitior	+	0.9167	91.67%
OATP1B3 inhibitior	+	0.9686	96.86%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.5954	59.54%
P-glycoprotein inhibitior	-	0.5172	51.72%
P-glycoprotein substrate	-	0.8538	85.38%
CYP3A4 substrate	+	0.5967	59.67%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8467	84.67%
CYP3A4 inhibition	-	0.9309	93.09%
CYP2C9 inhibition	-	0.9079	90.79%
CYP2C19 inhibition	-	0.9203	92.03%
CYP2D6 inhibition	-	0.9394	93.94%
CYP1A2 inhibition	-	0.9384	93.84%
CYP2C8 inhibition	+	0.5894	58.94%
CYP inhibitory promiscuity	-	0.7763	77.63%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6850	68.50%
Eye corrosion	-	0.9910	99.10%
Eye irritation	-	0.9186	91.86%
Skin irritation	-	0.8535	85.35%
Skin corrosion	-	0.9636	96.36%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6525	65.25%
Micronuclear	+	0.5233	52.33%
Hepatotoxicity	-	0.7750	77.50%
skin sensitisation	-	0.9037	90.37%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	-	0.5709	57.09%
Acute Oral Toxicity (c)	III	0.7585	75.85%
Estrogen receptor binding	+	0.8125	81.25%
Androgen receptor binding	+	0.5334	53.34%
Thyroid receptor binding	-	0.5358	53.58%
Glucocorticoid receptor binding	-	0.4709	47.09%
Aromatase binding	-	0.5365	53.65%
PPAR gamma	+	0.6903	69.03%
Honey bee toxicity	-	0.8127	81.27%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7800	78.00%
Fish aquatic toxicity	-	0.4330	43.30%

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	98.27%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.88%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.59%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.21%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.22%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	87.67%	94.73%
CHEMBL2581	P07339	Cathepsin D	87.12%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.59%	94.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.51%	96.00%
CHEMBL2535	P11166	Glucose transporter	84.88%	98.75%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.65%	95.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.43%	97.09%

Plants that contains it

• Solidago decurrens

Cross-Links

• PubChem: 57333283
• NPASS: NPC286837