17-[1-[5'-[5-[5-[5-(4-Hydroxy-5-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4'-methoxy-6',9-dimethylspiro[4,5a,6,7,9,9a-hexahydropyrano[3,4-c][1,2,5]trioxepine-3,2'-oxane]-7-yl]oxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol

Details

• Internal ID: 16a93f42-c21d-4f0f-868c-4dec7b91ff12
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: 17-[1-[5'-[5-[5-[5-(4-hydroxy-5-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4'-methoxy-6',9-dimethylspiro[4,5a,6,7,9,9a-hexahydropyrano[3,4-c][1,2,5]trioxepine-3,2'-oxane]-7-yl]oxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
• InChI: InChI=1S/C63H104O22/c1-31-54(71-14)43(65)24-49(73-31)79-55-32(2)74-51(25-44(55)67-10)80-56-33(3)75-52(26-45(56)68-11)81-57-34(4)76-53(27-46(57)69-12)82-58-36(6)83-62(29-48(58)70-13)30-72-47-28-50(77-35(5)59(47)84-85-62)78-37(7)63(66)22-19-42-40-16-15-38-23-39(64)17-20-60(38,8)41(40)18-21-61(42,63)9/h15,31-37,39-59,64-66H,16-30H2,1-14H3
• InChI Key: ISSHGXCMLZGKDW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₃H₁₀₄O₂₂
• Molecular Weight: 1213.50 g/mol
• Exact Mass: 1212.70192494 g/mol
• Topological Polar Surface Area (TPSA): 236.00 Ų
• XlogP: 5.10
• Atomic LogP (AlogP): 6.32
• H-Bond Acceptor: 22
• H-Bond Donor: 3
• Rotatable Bonds: 16

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9580	95.80%
Caco-2	-	0.8642	86.42%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6467	64.67%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8437	84.37%
OATP1B3 inhibitior	+	0.9527	95.27%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9515	95.15%
P-glycoprotein inhibitior	+	0.7483	74.83%
P-glycoprotein substrate	+	0.8328	83.28%
CYP3A4 substrate	+	0.7566	75.66%
CYP2C9 substrate	-	0.7915	79.15%
CYP2D6 substrate	-	0.8283	82.83%
CYP3A4 inhibition	-	0.9123	91.23%
CYP2C9 inhibition	-	0.8417	84.17%
CYP2C19 inhibition	-	0.8590	85.90%
CYP2D6 inhibition	-	0.9317	93.17%
CYP1A2 inhibition	-	0.7328	73.28%
CYP2C8 inhibition	+	0.7707	77.07%
CYP inhibitory promiscuity	-	0.9332	93.32%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5466	54.66%
Eye corrosion	-	0.9881	98.81%
Eye irritation	-	0.9009	90.09%
Skin irritation	-	0.5838	58.38%
Skin corrosion	-	0.9344	93.44%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8246	82.46%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.8763	87.63%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.8484	84.84%
Acute Oral Toxicity (c)	III	0.2847	28.47%
Estrogen receptor binding	+	0.8234	82.34%
Androgen receptor binding	+	0.7843	78.43%
Thyroid receptor binding	+	0.6335	63.35%
Glucocorticoid receptor binding	+	0.7910	79.10%
Aromatase binding	+	0.6635	66.35%
PPAR gamma	+	0.8227	82.27%
Honey bee toxicity	-	0.6053	60.53%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9400	94.00%

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	99.20%	91.11%
CHEMBL1914	P06276	Butyrylcholinesterase	99.07%	95.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.87%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.65%	94.45%
CHEMBL204	P00734	Thrombin	97.59%	96.01%
CHEMBL226	P30542	Adenosine A1 receptor	97.23%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.31%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.28%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.02%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.41%	97.09%
CHEMBL2581	P07339	Cathepsin D	92.23%	98.95%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	91.08%	92.88%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.61%	86.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.10%	97.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.06%	95.89%
CHEMBL1871	P10275	Androgen Receptor	89.05%	96.43%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	87.71%	89.05%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.71%	95.89%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	87.51%	93.40%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	86.74%	97.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.19%	93.56%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.17%	92.94%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.09%	92.62%
CHEMBL4072	P07858	Cathepsin B	84.98%	93.67%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	84.73%	91.03%
CHEMBL3922	P50579	Methionine aminopeptidase 2	84.26%	97.28%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.00%	95.56%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	83.81%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.40%	89.00%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	82.47%	95.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.03%	91.07%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.36%	95.71%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.18%	100.00%

Plants that contains it

• Periploca sepium

Cross-Links

• PubChem: 162922597
• LOTUS: LTS0176559
• wikiData: Q105119772