2-(Hydroxymethyl)-6-[2-methyl-6-[6,8,15-trihydroxy-10,13-dimethyl-3-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptan-3-yl]oxyoxane-3,4,5-triol

Details

• Internal ID: 70e1e5e9-fa78-41ca-8959-5308c4b6ef6e
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: 2-(hydroxymethyl)-6-[2-methyl-6-[6,8,15-trihydroxy-10,13-dimethyl-3-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptan-3-yl]oxyoxane-3,4,5-triol
• InChI: InChI=1S/C38H66O14/c1-17(2)25(51-35-32(47)30(45)29(44)26(15-39)52-35)7-6-18(3)20-13-22(40)33-37(20,5)11-9-27-36(4)10-8-19(12-21(36)23(41)14-38(27,33)48)50-34-31(46)28(43)24(42)16-49-34/h17-35,39-48H,6-16H2,1-5H3
• InChI Key: BNKUGQCRDQVJOJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₆₆O₁₄
• Molecular Weight: 746.90 g/mol
• Exact Mass: 746.44525677 g/mol
• Topological Polar Surface Area (TPSA): 239.00 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): -0.22
• H-Bond Acceptor: 14
• H-Bond Donor: 10
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5073	50.73%
Caco-2	-	0.8771	87.71%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6483	64.83%
OATP2B1 inhibitior	-	0.8637	86.37%
OATP1B1 inhibitior	+	0.8456	84.56%
OATP1B3 inhibitior	+	0.8916	89.16%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	-	0.6386	63.86%
P-glycoprotein inhibitior	+	0.7056	70.56%
P-glycoprotein substrate	+	0.5396	53.96%
CYP3A4 substrate	+	0.7339	73.39%
CYP2C9 substrate	-	0.7983	79.83%
CYP2D6 substrate	-	0.8352	83.52%
CYP3A4 inhibition	-	0.9558	95.58%
CYP2C9 inhibition	-	0.8950	89.50%
CYP2C19 inhibition	-	0.8957	89.57%
CYP2D6 inhibition	-	0.9593	95.93%
CYP1A2 inhibition	-	0.9207	92.07%
CYP2C8 inhibition	+	0.5369	53.69%
CYP inhibitory promiscuity	-	0.9729	97.29%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6776	67.76%
Eye corrosion	-	0.9912	99.12%
Eye irritation	-	0.9100	91.00%
Skin irritation	-	0.7045	70.45%
Skin corrosion	-	0.9555	95.55%
Ames mutagenesis	-	0.5978	59.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.7121	71.21%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.7851	78.51%
skin sensitisation	-	0.9339	93.39%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	-	0.8589	85.89%
Acute Oral Toxicity (c)	I	0.6587	65.87%
Estrogen receptor binding	+	0.7495	74.95%
Androgen receptor binding	+	0.6673	66.73%
Thyroid receptor binding	-	0.5996	59.96%
Glucocorticoid receptor binding	-	0.5141	51.41%
Aromatase binding	+	0.6023	60.23%
PPAR gamma	+	0.6770	67.70%
Honey bee toxicity	-	0.6634	66.34%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.7773	77.73%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.40%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.45%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	98.18%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.61%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.92%	97.09%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	94.25%	95.58%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.02%	94.45%
CHEMBL237	P41145	Kappa opioid receptor	92.74%	98.10%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	91.41%	92.86%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.25%	96.61%
CHEMBL233	P35372	Mu opioid receptor	89.96%	97.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.59%	100.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	88.93%	96.21%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.52%	95.89%
CHEMBL2581	P07339	Cathepsin D	87.63%	98.95%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	86.03%	95.36%
CHEMBL4302	P08183	P-glycoprotein 1	85.66%	92.98%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	85.64%	92.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.02%	95.50%
CHEMBL4581	P52732	Kinesin-like protein 1	84.94%	93.18%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	84.83%	97.86%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	84.72%	82.50%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.71%	96.47%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.61%	95.89%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	84.12%	100.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.94%	91.24%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	83.90%	89.05%
CHEMBL206	P03372	Estrogen receptor alpha	83.37%	97.64%
CHEMBL2094135	Q96BI3	Gamma-secretase	80.84%	98.05%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.67%	89.00%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	80.66%	92.78%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.40%	97.50%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	80.40%	95.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.17%	97.14%
CHEMBL2996	Q05655	Protein kinase C delta	80.16%	97.79%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 74000174
• LOTUS: LTS0219232
• wikiData: Q104938865