[17-acetyl-1-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] 4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pent-4-enoate

Details

• Internal ID: 1c2cc818-0537-4d43-b820-92c40b39b354
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: [17-acetyl-1-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] 4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pent-4-enoate
• InChI: InChI=1S/C44H68O19/c1-18(16-57-40-37(55)36(54)34(52)28(15-45)61-40)6-9-30(49)60-27-14-25-23-8-7-21-12-22(47)13-29(44(21,5)24(23)10-11-43(25,4)31(27)19(2)46)62-42-39(33(51)26(48)17-58-42)63-41-38(56)35(53)32(50)20(3)59-41/h7,20,22-29,31-42,45,47-48,50-56H,1,6,8-17H2,2-5H3
• InChI Key: VJONGHKCIXZWJG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₆₈O₁₉
• Molecular Weight: 901.00 g/mol
• Exact Mass: 900.43547994 g/mol
• Topological Polar Surface Area (TPSA): 301.00 Ų
• XlogP: -1.30
• Atomic LogP (AlogP): -1.52
• H-Bond Acceptor: 19
• H-Bond Donor: 10
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7312	73.12%
Caco-2	-	0.8799	87.99%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.8105	81.05%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8330	83.30%
OATP1B3 inhibitior	+	0.8330	83.30%
MATE1 inhibitior	-	0.9812	98.12%
OCT2 inhibitior	-	0.6298	62.98%
BSEP inhibitior	+	0.8438	84.38%
P-glycoprotein inhibitior	+	0.7401	74.01%
P-glycoprotein substrate	+	0.6965	69.65%
CYP3A4 substrate	+	0.7602	76.02%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8833	88.33%
CYP3A4 inhibition	-	0.8312	83.12%
CYP2C9 inhibition	-	0.9056	90.56%
CYP2C19 inhibition	-	0.9256	92.56%
CYP2D6 inhibition	-	0.9512	95.12%
CYP1A2 inhibition	-	0.9152	91.52%
CYP2C8 inhibition	+	0.7780	77.80%
CYP inhibitory promiscuity	-	0.9683	96.83%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6095	60.95%
Eye corrosion	-	0.9890	98.90%
Eye irritation	-	0.9086	90.86%
Skin irritation	+	0.5615	56.15%
Skin corrosion	-	0.9387	93.87%
Ames mutagenesis	-	0.6491	64.91%
Human Ether-a-go-go-Related Gene inhibition	+	0.7849	78.49%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	-	0.7625	76.25%
skin sensitisation	-	0.9225	92.25%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.8761	87.61%
Acute Oral Toxicity (c)	III	0.5672	56.72%
Estrogen receptor binding	+	0.8273	82.73%
Androgen receptor binding	+	0.7152	71.52%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.7230	72.30%
Aromatase binding	+	0.6599	65.99%
PPAR gamma	+	0.7728	77.28%
Honey bee toxicity	-	0.5930	59.30%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5055	50.55%
Fish aquatic toxicity	+	0.9744	97.44%

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	99.15%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.51%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.47%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.61%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.82%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	91.54%	95.93%
CHEMBL5255	O00206	Toll-like receptor 4	90.57%	92.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.53%	97.09%
CHEMBL2581	P07339	Cathepsin D	90.02%	98.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.68%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.80%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	86.11%	91.19%
CHEMBL221	P23219	Cyclooxygenase-1	85.67%	90.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.47%	96.00%
CHEMBL5028	O14672	ADAM10	84.62%	97.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.53%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.13%	94.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.05%	91.24%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.83%	97.25%

Plants that contains it

• Dracaena angustifolia

Cross-Links

• PubChem: 85404591
• LOTUS: LTS0225523
• wikiData: Q105287406