2-[[1-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-17-(3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-6-methyloxane-3,4,5-triol

Details

• Internal ID: a5c4ac0d-ec26-44d4-b47d-fa8afd349271
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: 2-[[1-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-17-(3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C(C(C(C(O1)OC2CC3C4CC=C5CC(CC(C5(C4CCC3(C2C(C)C(CCC(C)C)O)C)C)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)C)O)O)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2CC3C4CC=C5CC(CC(C5(C4CCC3(C2C(C)C(CCC(C)C)O)C)C)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)C)O)O)O)O)O)O)O
• InChI: InChI=1S/C45H76O17/c1-18(2)8-11-27(48)19(3)31-28(59-41-38(55)35(52)32(49)20(4)57-41)16-26-24-10-9-22-14-23(47)15-30(45(22,7)25(24)12-13-44(26,31)6)61-43-40(37(54)34(51)29(17-46)60-43)62-42-39(56)36(53)33(50)21(5)58-42/h9,18-21,23-43,46-56H,8,10-17H2,1-7H3
• InChI Key: DQTJHUAYAXNSLA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₇₆O₁₇
• Molecular Weight: 889.10 g/mol
• Exact Mass: 888.50825095 g/mol
• Topological Polar Surface Area (TPSA): 278.00 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): -0.17
• H-Bond Acceptor: 17
• H-Bond Donor: 11
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8256	82.56%
Caco-2	-	0.8807	88.07%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.7773	77.73%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8787	87.87%
OATP1B3 inhibitior	-	0.2330	23.30%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.5590	55.90%
P-glycoprotein inhibitior	+	0.7300	73.00%
P-glycoprotein substrate	+	0.6311	63.11%
CYP3A4 substrate	+	0.7390	73.90%
CYP2C9 substrate	-	0.8025	80.25%
CYP2D6 substrate	-	0.8264	82.64%
CYP3A4 inhibition	-	0.9133	91.33%
CYP2C9 inhibition	-	0.8534	85.34%
CYP2C19 inhibition	-	0.9260	92.60%
CYP2D6 inhibition	-	0.9372	93.72%
CYP1A2 inhibition	-	0.8969	89.69%
CYP2C8 inhibition	+	0.7043	70.43%
CYP inhibitory promiscuity	-	0.9163	91.63%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6139	61.39%
Eye corrosion	-	0.9902	99.02%
Eye irritation	-	0.9115	91.15%
Skin irritation	-	0.5214	52.14%
Skin corrosion	-	0.9440	94.40%
Ames mutagenesis	-	0.8537	85.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.8081	80.81%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	-	0.6820	68.20%
skin sensitisation	-	0.9037	90.37%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.9573	95.73%
Acute Oral Toxicity (c)	III	0.5437	54.37%
Estrogen receptor binding	+	0.8002	80.02%
Androgen receptor binding	+	0.7254	72.54%
Thyroid receptor binding	-	0.5356	53.56%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	+	0.6652	66.52%
PPAR gamma	+	0.7203	72.03%
Honey bee toxicity	-	0.6316	63.16%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9410	94.10%

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	99.02%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.84%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.04%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.44%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	94.25%	95.89%
CHEMBL2581	P07339	Cathepsin D	94.23%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.31%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.01%	89.00%
CHEMBL2094135	Q96BI3	Gamma-secretase	91.80%	98.05%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.28%	86.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.23%	93.56%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	91.13%	95.58%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.56%	100.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	87.56%	97.36%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.18%	100.00%
CHEMBL332	P03956	Matrix metalloproteinase-1	86.75%	94.50%
CHEMBL221	P23219	Cyclooxygenase-1	86.28%	90.17%
CHEMBL4073	P09237	Matrix metalloproteinase 7	85.47%	97.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.30%	97.14%
CHEMBL3401	O75469	Pregnane X receptor	85.04%	94.73%
CHEMBL237	P41145	Kappa opioid receptor	84.87%	98.10%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.20%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.07%	95.89%
CHEMBL333	P08253	Matrix metalloproteinase-2	82.33%	96.31%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.90%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.64%	96.00%
CHEMBL2996	Q05655	Protein kinase C delta	81.06%	97.79%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	80.75%	89.67%

Plants that contains it

• Beaucarnea recurvata

Cross-Links

• PubChem: 85118482
• LOTUS: LTS0039023
• wikiData: Q104987137