Anthranoside B

Details

• Internal ID: 79a50f4c-cd22-4c28-9772-9bcec561c898
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > C-glycosyl compounds
• IUPAC Name: 2-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-methoxyoxolan-2-yl]methylamino]benzoic acid
• InChI: InChI=1S/C14H19NO7/c1-21-14(12(18)11(17)10(6-16)22-14)7-15-9-5-3-2-4-8(9)13(19)20/h2-5,10-12,15-18H,6-7H2,1H3,(H,19,20)/t10-,11-,12+,14-/m1/s1
• InChI Key: UJQILLNBJRGQJE-NRWUCQMLSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₉NO₇
• Molecular Weight: 313.30 g/mol
• Exact Mass: 313.11615195 g/mol
• Topological Polar Surface Area (TPSA): 128.00 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): -0.75
• H-Bond Acceptor: 7
• H-Bond Donor: 5
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8345	83.45%
Caco-2	-	0.8205	82.05%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.5779	57.79%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8812	88.12%
OATP1B3 inhibitior	+	0.9491	94.91%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8561	85.61%
P-glycoprotein inhibitior	-	0.9298	92.98%
P-glycoprotein substrate	-	0.7824	78.24%
CYP3A4 substrate	-	0.5494	54.94%
CYP2C9 substrate	-	0.7912	79.12%
CYP2D6 substrate	-	0.8655	86.55%
CYP3A4 inhibition	-	0.9718	97.18%
CYP2C9 inhibition	-	0.8386	83.86%
CYP2C19 inhibition	-	0.8111	81.11%
CYP2D6 inhibition	-	0.8805	88.05%
CYP1A2 inhibition	-	0.7231	72.31%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	-	0.8290	82.90%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.7068	70.68%
Eye corrosion	-	0.9901	99.01%
Eye irritation	-	0.9700	97.00%
Skin irritation	-	0.8021	80.21%
Skin corrosion	-	0.9443	94.43%
Ames mutagenesis	-	0.6677	66.77%
Human Ether-a-go-go-Related Gene inhibition	-	0.7848	78.48%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	-	0.6125	61.25%
skin sensitisation	-	0.8384	83.84%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	+	0.7012	70.12%
Acute Oral Toxicity (c)	III	0.6195	61.95%
Estrogen receptor binding	+	0.8204	82.04%
Androgen receptor binding	-	0.5088	50.88%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.5074	50.74%
Aromatase binding	+	0.5844	58.44%
PPAR gamma	-	0.4907	49.07%
Honey bee toxicity	-	0.8012	80.12%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	-	0.4621	46.21%

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	97.05%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.96%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.90%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	88.57%	90.17%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	87.17%	93.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.44%	95.56%
CHEMBL5028	O14672	ADAM10	86.05%	97.50%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	85.47%	87.67%
CHEMBL3401	O75469	Pregnane X receptor	85.44%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.50%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.45%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.70%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.47%	99.23%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.21%	94.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591175
• LOTUS: LTS0147362
• wikiData: Q105274107