[6-[6-[[14-Hydroxy-10,13-dimethyl-17-[1-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] 2-methylbut-2-enoate

Details

• Internal ID: 1acab4b0-939c-40fc-b167-00d59ae5867e
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: [6-[6-[[14-hydroxy-10,13-dimethyl-17-[1-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] 2-methylbut-2-enoate
• InChI: InChI=1S/C58H94O25/c1-10-25(2)52(69)83-51-28(5)76-40(21-35(51)72-9)82-50-27(4)75-39(20-34(50)71-8)78-30-13-16-56(6)29(19-30)11-12-33-32(56)14-17-57(7)31(15-18-58(33,57)70)26(3)77-55-49(68)46(65)43(62)38(81-55)24-74-54-48(67)45(64)42(61)37(80-54)23-73-53-47(66)44(63)41(60)36(22-59)79-53/h10-11,26-28,30-51,53-55,59-68,70H,12-24H2,1-9H3
• InChI Key: XJSCEFNEPFKHTQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₈H₉₄O₂₅
• Molecular Weight: 1191.30 g/mol
• Exact Mass: 1190.60841848 g/mol
• Topological Polar Surface Area (TPSA): 360.00 Ų
• XlogP: -0.30
• Atomic LogP (AlogP): -0.52
• H-Bond Acceptor: 25
• H-Bond Donor: 11
• Rotatable Bonds: 18

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7736	77.36%
Caco-2	-	0.8697	86.97%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.7828	78.28%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8414	84.14%
OATP1B3 inhibitior	+	0.8316	83.16%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.9641	96.41%
P-glycoprotein inhibitior	+	0.7463	74.63%
P-glycoprotein substrate	+	0.7505	75.05%
CYP3A4 substrate	+	0.7463	74.63%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8867	88.67%
CYP3A4 inhibition	-	0.9614	96.14%
CYP2C9 inhibition	-	0.9306	93.06%
CYP2C19 inhibition	-	0.9251	92.51%
CYP2D6 inhibition	-	0.9466	94.66%
CYP1A2 inhibition	-	0.9253	92.53%
CYP2C8 inhibition	+	0.7038	70.38%
CYP inhibitory promiscuity	-	0.9644	96.44%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6059	60.59%
Eye corrosion	-	0.9901	99.01%
Eye irritation	-	0.8999	89.99%
Skin irritation	-	0.5342	53.42%
Skin corrosion	-	0.9448	94.48%
Ames mutagenesis	-	0.7808	78.08%
Human Ether-a-go-go-Related Gene inhibition	+	0.7896	78.96%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	-	0.7473	74.73%
skin sensitisation	-	0.9179	91.79%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.8419	84.19%
Acute Oral Toxicity (c)	I	0.4144	41.44%
Estrogen receptor binding	+	0.8215	82.15%
Androgen receptor binding	+	0.7550	75.50%
Thyroid receptor binding	+	0.6488	64.88%
Glucocorticoid receptor binding	+	0.7985	79.85%
Aromatase binding	+	0.6883	68.83%
PPAR gamma	+	0.8349	83.49%
Honey bee toxicity	-	0.6220	62.20%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5955	59.55%
Fish aquatic toxicity	+	0.8729	87.29%

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	99.52%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.97%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.44%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.35%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	94.07%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.36%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	92.08%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.98%	89.00%
CHEMBL2581	P07339	Cathepsin D	91.94%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.61%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.82%	95.89%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.28%	96.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.40%	91.07%
CHEMBL226	P30542	Adenosine A1 receptor	87.25%	95.93%
CHEMBL5255	O00206	Toll-like receptor 4	85.81%	92.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.00%	99.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.97%	100.00%
CHEMBL5028	O14672	ADAM10	82.89%	97.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.83%	97.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.67%	95.56%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.46%	94.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.33%	95.50%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	82.20%	82.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.11%	92.62%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	82.04%	89.05%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.63%	96.90%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.26%	96.47%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.83%	89.50%
CHEMBL340	P08684	Cytochrome P450 3A4	80.61%	91.19%

Plants that contains it

• Hoodia gordonii

Cross-Links

• PubChem: 163011664
• LOTUS: LTS0086560
• wikiData: Q105329175