17-[1-[5'-[5-[4-Hydroxy-5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-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

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	ff1a5e12-881e-46e1-a88a-316ad74ac518
Taxonomy	Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name	17-[1-[5'-[5-[4-hydroxy-5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-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
SMILES (Canonical)	CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3O)OC4C(OC(CC4OC)OC5C(OC6(CC5OC)COC7CC(OC(C7OO6)C)OC(C)C8(CCC9C8(CCC1C9CC=C2C1(CCC(C2)O)C)C)O)C)C)C)C)OC)O
SMILES (Isomeric)	CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3O)OC4C(OC(CC4OC)OC5C(OC6(CC5OC)COC7CC(OC(C7OO6)C)OC(C)C8(CCC9C8(CCC1C9CC=C2C1(CCC(C2)O)C)C)O)C)C)C)C)OC)O
InChI	InChI=1S/C62H102O22/c1-30-53(65)43(67-10)24-50(72-30)80-56-33(4)74-51(25-44(56)68-11)78-54-31(2)73-48(23-42(54)64)79-55-32(3)75-52(26-45(55)69-12)81-57-35(6)82-61(28-47(57)70-13)29-71-46-27-49(76-34(5)58(46)83-84-61)77-36(7)62(66)21-18-41-39-15-14-37-22-38(63)16-19-59(37,8)40(39)17-20-60(41,62)9/h14,30-36,38-58,63-66H,15-29H2,1-13H3
InChI Key	QQCQUZGXPCJXCH-UHFFFAOYSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₆₂H₁₀₂O₂₂
Molecular Weight	1199.50 g/mol
Exact Mass	1198.68627488 g/mol
Topological Polar Surface Area (TPSA)	247.00 Å²
XlogP	4.50
Atomic LogP (AlogP)	5.66
H-Bond Acceptor	22
H-Bond Donor	4
Rotatable Bonds	15

Synonyms

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There are no found synonyms.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9580	95.80%
Caco-2	-	0.8656	86.56%
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	+	0.8463	84.63%
OATP1B3 inhibitior	+	0.9527	95.27%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9576	95.76%
P-glycoprotein inhibitior	+	0.7479	74.79%
P-glycoprotein substrate	+	0.8345	83.45%
CYP3A4 substrate	+	0.7560	75.60%
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	+	0.7762	77.62%
CYP inhibitory promiscuity	-	0.9332	93.32%
UGT catelyzed	-	0.5000	50.00%
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	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8377	83.77%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.8763	87.63%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.8554	85.54%
Acute Oral Toxicity (c)	III	0.2847	28.47%
Estrogen receptor binding	+	0.8306	83.06%
Androgen receptor binding	+	0.7837	78.37%
Thyroid receptor binding	+	0.6282	62.82%
Glucocorticoid receptor binding	+	0.7911	79.11%
Aromatase binding	+	0.6635	66.35%
PPAR gamma	+	0.8292	82.92%
Honey bee toxicity	-	0.5954	59.54%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	0.9400	94.00%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	99.46%	91.11%
CHEMBL1914	P06276	Butyrylcholinesterase	99.33%	95.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.07%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	98.15%	95.93%
CHEMBL204	P00734	Thrombin	97.05%	96.01%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.28%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.72%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.86%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.72%	97.09%
CHEMBL2581	P07339	Cathepsin D	92.19%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.69%	85.14%
CHEMBL4072	P07858	Cathepsin B	90.81%	93.67%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	89.98%	92.88%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.74%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.66%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.28%	97.14%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	89.22%	89.05%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	88.74%	97.33%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	88.47%	91.03%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.00%	86.33%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	87.96%	93.40%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.06%	89.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.03%	92.62%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	85.92%	100.00%
CHEMBL1871	P10275	Androgen Receptor	85.61%	96.43%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.54%	91.07%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.11%	92.94%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	84.24%	95.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.00%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.78%	93.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.44%	100.00%
CHEMBL4302	P08183	P-glycoprotein 1	81.50%	92.98%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.36%	95.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.22%	94.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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