[(3S,5S,6S,8S,10S,13R,14S,17R)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-5-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-17-[(2R)-6-methyl-4-oxoheptan-2-yl]-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate

Details

• Internal ID: 31396dca-dd43-472d-b250-37bcfdc0237b
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: [(3S,5S,6S,8S,10S,13R,14S,17R)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R)-5-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-17-[(2R)-6-methyl-4-oxoheptan-2-yl]-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
• InChI: InChI=1S/C62H102O32S/c1-22(2)15-27(65)16-23(3)30-9-10-31-29-18-34(33-17-28(94-95(79,80)81)11-13-62(33,8)32(29)12-14-61(30,31)7)86-57-49(77)52(40(68)25(5)84-57)91-59-53(92-55-47(75)44(72)38(66)24(4)83-55)43(71)37(21-82-59)89-60-54(46(74)42(70)36(20-64)88-60)93-58-50(78)51(39(67)26(6)85-58)90-56-48(76)45(73)41(69)35(19-63)87-56/h12,22-26,28-31,33-60,63-64,66-78H,9-11,13-21H2,1-8H3,(H,79,80,81)/t23-,24-,25-,26-,28+,29+,30-,31+,33-,34+,35-,36-,37-,38-,39-,40-,41+,42+,43+,44+,45+,46+,47-,48-,49-,50-,51+,52+,53-,54-,55+,56+,57+,58+,59+,60+,61-,62-/m1/s1
• InChI Key: OYUARXHQXRTSPL-NSKXPJBQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₂H₁₀₂O₃₂S
• Molecular Weight: 1391.50 g/mol
• Exact Mass: 1390.6074922 g/mol
• Topological Polar Surface Area (TPSA): 503.00 Ų
• XlogP: -3.30
• Atomic LogP (AlogP): -3.97
• H-Bond Acceptor: 31
• H-Bond Donor: 16
• Rotatable Bonds: 21

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8231	82.31%
Caco-2	-	0.8667	86.67%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.5843	58.43%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8211	82.11%
OATP1B3 inhibitior	+	0.9144	91.44%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.7276	72.76%
BSEP inhibitior	+	0.9753	97.53%
P-glycoprotein inhibitior	+	0.7434	74.34%
P-glycoprotein substrate	+	0.6793	67.93%
CYP3A4 substrate	+	0.7460	74.60%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8571	85.71%
CYP3A4 inhibition	-	0.8807	88.07%
CYP2C9 inhibition	-	0.7561	75.61%
CYP2C19 inhibition	-	0.7307	73.07%
CYP2D6 inhibition	-	0.8724	87.24%
CYP1A2 inhibition	-	0.7493	74.93%
CYP2C8 inhibition	+	0.7375	73.75%
CYP inhibitory promiscuity	-	0.8789	87.89%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.6000	60.00%
Carcinogenicity (trinary)	Non-required	0.5639	56.39%
Eye corrosion	-	0.9802	98.02%
Eye irritation	-	0.8987	89.87%
Skin irritation	-	0.7524	75.24%
Skin corrosion	-	0.9091	90.91%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7827	78.27%
Micronuclear	+	0.5700	57.00%
Hepatotoxicity	-	0.7298	72.98%
skin sensitisation	-	0.8461	84.61%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.9748	97.48%
Acute Oral Toxicity (c)	III	0.5939	59.39%
Estrogen receptor binding	+	0.8231	82.31%
Androgen receptor binding	+	0.7453	74.53%
Thyroid receptor binding	+	0.6515	65.15%
Glucocorticoid receptor binding	+	0.8114	81.14%
Aromatase binding	+	0.6365	63.65%
PPAR gamma	+	0.8455	84.55%
Honey bee toxicity	-	0.6276	62.76%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9922	99.22%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL226	P30542	Adenosine A1 receptor	97.95%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.81%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.34%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.60%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.22%	97.25%
CHEMBL2581	P07339	Cathepsin D	94.79%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.56%	96.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	92.40%	86.92%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.15%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	91.45%	90.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.14%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.77%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.74%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	88.47%	91.19%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	86.62%	92.78%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.73%	86.33%
CHEMBL5028	O14672	ADAM10	83.80%	97.50%
CHEMBL5255	O00206	Toll-like receptor 4	83.67%	92.50%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.29%	91.24%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.27%	95.89%
CHEMBL3714130	P46095	G-protein coupled receptor 6	83.08%	97.36%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.39%	94.33%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.70%	95.71%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.17%	100.00%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.00%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163105457
• LOTUS: LTS0126409
• wikiData: Q105203543