[3,4,5-trihydroxy-6-[[3-hydroxy-17-(3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxan-2-yl]methyl acetate

Details

• Internal ID: 27f81d4b-ee42-4ab0-a88a-d6c659114aa7
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: [3,4,5-trihydroxy-6-[[3-hydroxy-17-(3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-1-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxan-2-yl]methyl acetate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2CC(CC3C2(C4CCC5(C(C4CC3)CC(C5C(C)C(CCC(C)C)O)OC6C(C(C(C(O6)COC(=O)C)O)O)O)C)C)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2CC(CC3C2(C4CCC5(C(C4CC3)CC(C5C(C)C(CCC(C)C)O)OC6C(C(C(C(O6)COC(=O)C)O)O)O)C)C)O)O)O)O
• InChI: InChI=1S/C41H70O14/c1-18(2)8-11-27(44)19(3)31-28(53-39-37(50)35(48)33(46)29(54-39)17-51-21(5)42)16-26-24-10-9-22-14-23(43)15-30(41(22,7)25(24)12-13-40(26,31)6)55-38-36(49)34(47)32(45)20(4)52-38/h18-20,22-39,43-50H,8-17H2,1-7H3
• InChI Key: RBLLNRNEIRIXEX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₇₀O₁₄
• Molecular Weight: 787.00 g/mol
• Exact Mass: 786.47655690 g/mol
• Topological Polar Surface Area (TPSA): 225.00 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 1.63
• H-Bond Acceptor: 14
• H-Bond Donor: 8
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7236	72.36%
Caco-2	-	0.8765	87.65%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.8008	80.08%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8633	86.33%
OATP1B3 inhibitior	+	0.8688	86.88%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.4909	49.09%
P-glycoprotein inhibitior	+	0.7410	74.10%
P-glycoprotein substrate	+	0.5689	56.89%
CYP3A4 substrate	+	0.7435	74.35%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8806	88.06%
CYP3A4 inhibition	-	0.9240	92.40%
CYP2C9 inhibition	-	0.8846	88.46%
CYP2C19 inhibition	-	0.9227	92.27%
CYP2D6 inhibition	-	0.9624	96.24%
CYP1A2 inhibition	-	0.9035	90.35%
CYP2C8 inhibition	+	0.6581	65.81%
CYP inhibitory promiscuity	-	0.9695	96.95%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.7037	70.37%
Eye corrosion	-	0.9921	99.21%
Eye irritation	-	0.9077	90.77%
Skin irritation	-	0.6082	60.82%
Skin corrosion	-	0.9482	94.82%
Ames mutagenesis	-	0.6411	64.11%
Human Ether-a-go-go-Related Gene inhibition	+	0.6861	68.61%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.7000	70.00%
skin sensitisation	-	0.9242	92.42%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.9632	96.32%
Acute Oral Toxicity (c)	I	0.4928	49.28%
Estrogen receptor binding	+	0.7162	71.62%
Androgen receptor binding	+	0.6472	64.72%
Thyroid receptor binding	-	0.6022	60.22%
Glucocorticoid receptor binding	+	0.6037	60.37%
Aromatase binding	+	0.6553	65.53%
PPAR gamma	+	0.6700	67.00%
Honey bee toxicity	-	0.6522	65.22%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9224	92.24%

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	99.18%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.45%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.46%	91.11%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	94.01%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.55%	97.09%
CHEMBL2094135	Q96BI3	Gamma-secretase	92.50%	98.05%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	91.82%	99.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	91.20%	97.36%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.77%	89.00%
CHEMBL237	P41145	Kappa opioid receptor	90.68%	98.10%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	90.19%	96.38%
CHEMBL2581	P07339	Cathepsin D	90.01%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.54%	85.14%
CHEMBL4227	P25090	Lipoxin A4 receptor	89.46%	100.00%
CHEMBL2179	P04062	Beta-glucocerebrosidase	88.91%	85.31%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.44%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.18%	86.33%
CHEMBL226	P30542	Adenosine A1 receptor	86.82%	95.93%
CHEMBL221	P23219	Cyclooxygenase-1	86.19%	90.17%
CHEMBL4073	P09237	Matrix metalloproteinase 7	85.33%	97.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.25%	94.45%
CHEMBL2413	P32246	C-C chemokine receptor type 1	85.12%	89.50%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.72%	93.04%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	83.68%	89.05%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	83.44%	95.58%
CHEMBL5255	O00206	Toll-like receptor 4	83.17%	92.50%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	82.92%	82.50%
CHEMBL340	P08684	Cytochrome P450 3A4	81.34%	91.19%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	80.70%	92.78%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.19%	90.71%

Plants that contains it

• Ornithogalum thyrsoides

Cross-Links

• PubChem: 75049048
• LOTUS: LTS0239884
• wikiData: Q105233172