(3S,5S,6S,8S,9R,10S,13R,14S,15R,17R)-10,13-dimethyl-17-[(2R,5S)-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15-tetrol

Details

• Internal ID: 6e908461-3382-40d3-a374-c6917d75e23d
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: (3S,5S,6S,8S,9R,10S,13R,14S,15R,17R)-10,13-dimethyl-17-[(2R,5S)-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15-tetrol
• InChI: InChI=1S/C33H58O10/c1-16(2)23(42-30-28(40)27(39)26(38)24(15-34)43-30)7-6-17(3)19-13-21(36)29-32(19,5)11-9-25-31(4)10-8-18(35)12-20(31)22(37)14-33(25,29)41/h16-30,34-41H,6-15H2,1-5H3/t17-,18+,19-,20-,21-,22+,23+,24-,25-,26-,27+,28-,29-,30-,31+,32-,33+/m1/s1
• InChI Key: NJUBTRJEDROBQK-RPXCZLKLSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₅₈O₁₀
• Molecular Weight: 614.80 g/mol
• Exact Mass: 614.40299804 g/mol
• Topological Polar Surface Area (TPSA): 180.00 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 1.32
• H-Bond Acceptor: 10
• H-Bond Donor: 8
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6620	66.20%
Caco-2	-	0.8549	85.49%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6681	66.81%
OATP2B1 inhibitior	-	0.5847	58.47%
OATP1B1 inhibitior	+	0.8204	82.04%
OATP1B3 inhibitior	+	0.8978	89.78%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6792	67.92%
BSEP inhibitior	-	0.8353	83.53%
P-glycoprotein inhibitior	+	0.6206	62.06%
P-glycoprotein substrate	-	0.5524	55.24%
CYP3A4 substrate	+	0.7252	72.52%
CYP2C9 substrate	-	0.7983	79.83%
CYP2D6 substrate	-	0.8352	83.52%
CYP3A4 inhibition	-	0.8900	89.00%
CYP2C9 inhibition	-	0.8438	84.38%
CYP2C19 inhibition	-	0.8862	88.62%
CYP2D6 inhibition	-	0.9602	96.02%
CYP1A2 inhibition	-	0.8470	84.70%
CYP2C8 inhibition	-	0.5685	56.85%
CYP inhibitory promiscuity	-	0.9522	95.22%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.7385	73.85%
Eye corrosion	-	0.9915	99.15%
Eye irritation	-	0.9223	92.23%
Skin irritation	-	0.6579	65.79%
Skin corrosion	-	0.9528	95.28%
Ames mutagenesis	-	0.6543	65.43%
Human Ether-a-go-go-Related Gene inhibition	+	0.7245	72.45%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.8170	81.70%
skin sensitisation	-	0.9280	92.80%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.6858	68.58%
Acute Oral Toxicity (c)	I	0.4874	48.74%
Estrogen receptor binding	+	0.6328	63.28%
Androgen receptor binding	+	0.6690	66.90%
Thyroid receptor binding	-	0.5835	58.35%
Glucocorticoid receptor binding	-	0.4923	49.23%
Aromatase binding	+	0.5947	59.47%
PPAR gamma	+	0.5966	59.66%
Honey bee toxicity	-	0.6795	67.95%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.8417	84.17%

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	98.20%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.44%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	96.99%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.84%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.22%	97.09%
CHEMBL237	P41145	Kappa opioid receptor	94.55%	98.10%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	94.02%	95.58%
CHEMBL218	P21554	Cannabinoid CB1 receptor	93.99%	96.61%
CHEMBL233	P35372	Mu opioid receptor	92.44%	97.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.91%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.70%	95.89%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	89.64%	92.86%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.52%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.30%	95.89%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	87.06%	96.21%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	87.00%	89.05%
CHEMBL220	P22303	Acetylcholinesterase	86.95%	94.45%
CHEMBL268	P43235	Cathepsin K	86.02%	96.85%
CHEMBL2996	Q05655	Protein kinase C delta	85.29%	97.79%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	85.28%	100.00%
CHEMBL4581	P52732	Kinesin-like protein 1	84.98%	93.18%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.46%	97.14%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	83.36%	92.50%
CHEMBL2581	P07339	Cathepsin D	83.26%	98.95%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.04%	95.50%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.95%	96.47%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.91%	100.00%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	82.83%	92.78%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	82.68%	96.03%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	82.50%	82.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.41%	93.56%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	81.84%	95.36%
CHEMBL2094135	Q96BI3	Gamma-secretase	81.73%	98.05%
CHEMBL221	P23219	Cyclooxygenase-1	80.26%	90.17%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	80.20%	95.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.18%	91.24%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163036033
• LOTUS: LTS0097673
• wikiData: Q105180324