[4,5-Diacetyloxy-6-[4-(4-acetyloxy-3,5-dihydroxyoxan-2-yl)oxy-2-[3',16-dihydroxy-7,9,13-trimethyl-5'-methylidene-4'-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-5-hydroxyoxan-3-yl]oxy-2-methyloxan-3-yl] acetate

Details

• Internal ID: 153d99e5-c654-4f99-82df-fdbacf5ef3bb
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: [4,5-diacetyloxy-6-[4-(4-acetyloxy-3,5-dihydroxyoxan-2-yl)oxy-2-[3',16-dihydroxy-7,9,13-trimethyl-5'-methylidene-4'-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-5-hydroxyoxan-3-yl]oxy-2-methyloxan-3-yl] acetate
• InChI: InChI=1S/C57H84O26/c1-21-18-72-57(50(69)43(21)80-52-41(67)40(66)39(65)23(3)73-52)22(2)38-36(83-57)17-33-31-12-11-29-15-30(62)16-37(56(29,10)32(31)13-14-55(33,38)9)79-53-48(46(35(64)20-71-53)81-51-42(68)45(76-26(6)59)34(63)19-70-51)82-54-49(78-28(8)61)47(77-27(7)60)44(24(4)74-54)75-25(5)58/h11,22-24,30-54,62-69H,1,12-20H2,2-10H3
• InChI Key: JYTZMLDIKOWXQU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₇H₈₄O₂₆
• Molecular Weight: 1185.30 g/mol
• Exact Mass: 1184.52508278 g/mol
• Topological Polar Surface Area (TPSA): 359.00 Ų
• XlogP: -1.00
• Atomic LogP (AlogP): -0.54
• H-Bond Acceptor: 26
• H-Bond Donor: 8
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8110	81.10%
Caco-2	-	0.8653	86.53%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.8063	80.63%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8350	83.50%
OATP1B3 inhibitior	+	0.9444	94.44%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6521	65.21%
BSEP inhibitior	+	0.9442	94.42%
P-glycoprotein inhibitior	+	0.7474	74.74%
P-glycoprotein substrate	+	0.7454	74.54%
CYP3A4 substrate	+	0.7688	76.88%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8767	87.67%
CYP3A4 inhibition	-	0.8706	87.06%
CYP2C9 inhibition	-	0.9181	91.81%
CYP2C19 inhibition	-	0.9296	92.96%
CYP2D6 inhibition	-	0.9351	93.51%
CYP1A2 inhibition	-	0.8783	87.83%
CYP2C8 inhibition	+	0.7991	79.91%
CYP inhibitory promiscuity	-	0.9672	96.72%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.4440	44.40%
Eye corrosion	-	0.9875	98.75%
Eye irritation	-	0.8990	89.90%
Skin irritation	+	0.5851	58.51%
Skin corrosion	-	0.9223	92.23%
Ames mutagenesis	-	0.6864	68.64%
Human Ether-a-go-go-Related Gene inhibition	+	0.7987	79.87%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	-	0.5945	59.45%
skin sensitisation	-	0.8860	88.60%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.5862	58.62%
Acute Oral Toxicity (c)	III	0.4598	45.98%
Estrogen receptor binding	+	0.8028	80.28%
Androgen receptor binding	+	0.7507	75.07%
Thyroid receptor binding	+	0.6187	61.87%
Glucocorticoid receptor binding	+	0.8058	80.58%
Aromatase binding	+	0.6379	63.79%
PPAR gamma	+	0.8276	82.76%
Honey bee toxicity	-	0.5487	54.87%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.6145	61.45%
Fish aquatic toxicity	+	0.9856	98.56%

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	98.72%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.37%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.11%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.78%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	93.45%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.77%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	92.12%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.12%	94.45%
CHEMBL204	P00734	Thrombin	90.69%	96.01%
CHEMBL5255	O00206	Toll-like receptor 4	88.54%	92.50%
CHEMBL221	P23219	Cyclooxygenase-1	85.28%	90.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.26%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.21%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.51%	97.25%
CHEMBL3401	O75469	Pregnane X receptor	83.35%	94.73%
CHEMBL2581	P07339	Cathepsin D	83.23%	98.95%
CHEMBL5028	O14672	ADAM10	82.27%	97.50%
CHEMBL1871	P10275	Androgen Receptor	82.20%	96.43%
CHEMBL340	P08684	Cytochrome P450 3A4	82.15%	91.19%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.45%	92.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.34%	95.56%

Plants that contains it

• Dracaena angustifolia

Cross-Links

• PubChem: 73116055
• LOTUS: LTS0101908
• wikiData: Q105137212