Picramnioside G

Details

• Internal ID: 6df59827-a7ed-49a7-83bf-cc7a98ed9c86
• Taxonomy: Benzenoids > Anthracenes
• IUPAC Name: [(3R,4S,5S,6R)-6-[[(9S)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]methyl]-4,5-dihydroxyoxan-3-yl] benzoate
• InChI: InChI=1S/C28H26O8/c1-14-10-18-17(16-8-5-9-19(29)23(16)27(33)24(18)20(30)11-14)12-21-25(31)26(32)22(13-35-21)36-28(34)15-6-3-2-4-7-15/h2-11,17,21-22,25-26,29-32H,12-13H2,1H3/t17-,21+,22+,25+,26+/m0/s1
• InChI Key: HQLGEJWTJQYJJK-XIHILNEPSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₂₆O₈
• Molecular Weight: 490.50 g/mol
• Exact Mass: 490.16276778 g/mol
• Topological Polar Surface Area (TPSA): 134.00 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 2.82
• H-Bond Acceptor: 8
• H-Bond Donor: 4
• Rotatable Bonds: 4

Synonyms

• CHEMBL471182

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6864	68.64%
Caco-2	-	0.8467	84.67%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8281	82.81%
OATP2B1 inhibitior	-	0.8425	84.25%
OATP1B1 inhibitior	+	0.8009	80.09%
OATP1B3 inhibitior	+	0.9448	94.48%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.5554	55.54%
P-glycoprotein inhibitior	+	0.7350	73.50%
P-glycoprotein substrate	-	0.5830	58.30%
CYP3A4 substrate	+	0.6591	65.91%
CYP2C9 substrate	+	0.7986	79.86%
CYP2D6 substrate	-	0.8435	84.35%
CYP3A4 inhibition	-	0.9127	91.27%
CYP2C9 inhibition	-	0.6238	62.38%
CYP2C19 inhibition	-	0.6031	60.31%
CYP2D6 inhibition	-	0.9398	93.98%
CYP1A2 inhibition	+	0.5351	53.51%
CYP2C8 inhibition	+	0.6614	66.14%
CYP inhibitory promiscuity	-	0.8625	86.25%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6495	64.95%
Eye corrosion	-	0.9906	99.06%
Eye irritation	-	0.9335	93.35%
Skin irritation	-	0.8371	83.71%
Skin corrosion	-	0.9588	95.88%
Ames mutagenesis	+	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7454	74.54%
Micronuclear	+	0.6618	66.18%
Hepatotoxicity	+	0.5346	53.46%
skin sensitisation	-	0.9187	91.87%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.7511	75.11%
Acute Oral Toxicity (c)	III	0.6360	63.60%
Estrogen receptor binding	+	0.8109	81.09%
Androgen receptor binding	+	0.6670	66.70%
Thyroid receptor binding	-	0.5178	51.78%
Glucocorticoid receptor binding	+	0.7692	76.92%
Aromatase binding	-	0.5630	56.30%
PPAR gamma	+	0.6494	64.94%
Honey bee toxicity	-	0.8662	86.62%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9741	97.41%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.92%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.10%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.63%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	95.41%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.26%	89.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	93.10%	95.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.91%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.70%	96.09%
CHEMBL2535	P11166	Glucose transporter	86.56%	98.75%
CHEMBL3401	O75469	Pregnane X receptor	85.85%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.05%	99.17%
CHEMBL1951	P21397	Monoamine oxidase A	84.72%	91.49%
CHEMBL5028	O14672	ADAM10	83.16%	97.50%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	82.46%	83.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.54%	93.03%
CHEMBL340	P08684	Cytochrome P450 3A4	81.49%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.93%	95.89%

Plants that contains it

• Picramnia latifolia

Cross-Links

• PubChem: 44575607
• LOTUS: LTS0240999
• wikiData: Q105032292