2-[4,5-dihydroxy-6-[[15-hydroxy-10,13-dimethyl-17-[1-(1-methylazepan-2-yl)ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 0012de48-1ab2-45ff-9177-d345f087a9f5
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: 2-[4,5-dihydroxy-6-[[15-hydroxy-10,13-dimethyl-17-[1-(1-methylazepan-2-yl)ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• InChI: InChI=1S/C40H67NO12/c1-20(26-8-6-5-7-15-41(26)4)25-17-27(44)30-23-10-9-21-16-22(11-13-39(21,2)24(23)12-14-40(25,30)3)50-37-35(49)33(47)36(29(19-43)52-37)53-38-34(48)32(46)31(45)28(18-42)51-38/h9,20,22-38,42-49H,5-8,10-19H2,1-4H3
• InChI Key: KVKFDZZDNTYFKI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₆₇NO₁₂
• Molecular Weight: 754.00 g/mol
• Exact Mass: 753.46632657 g/mol
• Topological Polar Surface Area (TPSA): 202.00 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 1.06
• H-Bond Acceptor: 13
• 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	+	0.6117	61.17%
Caco-2	-	0.8798	87.98%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Lysosomes	0.5685	56.85%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8812	88.12%
OATP1B3 inhibitior	+	0.9337	93.37%
MATE1 inhibitior	-	0.9412	94.12%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.7565	75.65%
P-glycoprotein inhibitior	+	0.6912	69.12%
P-glycoprotein substrate	+	0.6338	63.38%
CYP3A4 substrate	+	0.7449	74.49%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7546	75.46%
CYP3A4 inhibition	-	0.9445	94.45%
CYP2C9 inhibition	-	0.8964	89.64%
CYP2C19 inhibition	-	0.9145	91.45%
CYP2D6 inhibition	-	0.9346	93.46%
CYP1A2 inhibition	-	0.9300	93.00%
CYP2C8 inhibition	+	0.5859	58.59%
CYP inhibitory promiscuity	-	0.9846	98.46%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.4435	44.35%
Eye corrosion	-	0.9836	98.36%
Eye irritation	-	0.9231	92.31%
Skin irritation	-	0.7346	73.46%
Skin corrosion	-	0.9252	92.52%
Ames mutagenesis	-	0.8600	86.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8231	82.31%
Micronuclear	+	0.5600	56.00%
Hepatotoxicity	-	0.8908	89.08%
skin sensitisation	-	0.8527	85.27%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.9778	97.78%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	-	0.9555	95.55%
Acute Oral Toxicity (c)	III	0.6027	60.27%
Estrogen receptor binding	+	0.8347	83.47%
Androgen receptor binding	+	0.7298	72.98%
Thyroid receptor binding	-	0.6463	64.63%
Glucocorticoid receptor binding	-	0.5847	58.47%
Aromatase binding	+	0.6631	66.31%
PPAR gamma	+	0.6704	67.04%
Honey bee toxicity	-	0.6367	63.67%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	-	0.4217	42.17%

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	99.56%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.33%	97.25%
CHEMBL237	P41145	Kappa opioid receptor	97.51%	98.10%
CHEMBL2581	P07339	Cathepsin D	96.81%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.11%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	95.12%	95.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	94.81%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	92.42%	93.56%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	91.74%	93.04%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	91.66%	95.58%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.41%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.60%	85.14%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	89.92%	95.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.79%	97.09%
CHEMBL220	P22303	Acetylcholinesterase	86.78%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.28%	89.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.84%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	85.58%	92.50%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	85.49%	98.46%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	85.42%	97.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.65%	94.00%
CHEMBL1873	P00750	Tissue-type plasminogen activator	83.73%	93.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.32%	92.62%
CHEMBL5028	O14672	ADAM10	83.22%	97.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.16%	86.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.82%	96.77%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.75%	96.61%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.71%	92.86%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.47%	95.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.43%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.13%	91.11%
CHEMBL5203	P33316	dUTP pyrophosphatase	81.05%	99.18%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	80.91%	92.38%
CHEMBL279	P35968	Vascular endothelial growth factor receptor 2	80.40%	95.52%
CHEMBL4208	P20618	Proteasome component C5	80.26%	90.00%

Plants that contains it

• Fritillaria bucharica

Cross-Links

• PubChem: 162956469
• LOTUS: LTS0213804
• wikiData: Q105146563