[3-[5-[3-Acetyloxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-17-(1-benzoyloxyethyl)-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate

Details

• Internal ID: f9c8d887-573c-44a9-9467-1ad772100daa
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: [3-[5-[3-acetyloxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-17-(1-benzoyloxyethyl)-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate
• InChI: InChI=1S/C63H90O26/c1-30-50(88-58-53(83-33(4)65)52(78-8)51(31(2)81-58)89-57-49(71)47(69)45(67)40(86-57)29-79-56-48(70)46(68)44(66)39(28-64)85-56)38(77-7)26-43(80-30)84-37-20-21-59(5)36(25-37)19-22-62(75)41(59)27-42(87-55(73)35-17-13-10-14-18-35)60(6)61(74,23-24-63(60,62)76)32(3)82-54(72)34-15-11-9-12-16-34/h9-18,30-32,36-53,56-58,64,66-71,74-76H,19-29H2,1-8H3
• InChI Key: DOMZQBPLZCEUQF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₃H₉₀O₂₆
• Molecular Weight: 1263.40 g/mol
• Exact Mass: 1262.57203297 g/mol
• Topological Polar Surface Area (TPSA): 374.00 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 0.69
• H-Bond Acceptor: 26
• H-Bond Donor: 10
• Rotatable Bonds: 18

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5141	51.41%
Caco-2	-	0.8597	85.97%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.6942	69.42%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8276	82.76%
OATP1B3 inhibitior	+	0.9175	91.75%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.9816	98.16%
P-glycoprotein inhibitior	+	0.7440	74.40%
P-glycoprotein substrate	+	0.7517	75.17%
CYP3A4 substrate	+	0.7515	75.15%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8834	88.34%
CYP3A4 inhibition	-	0.8344	83.44%
CYP2C9 inhibition	-	0.9208	92.08%
CYP2C19 inhibition	-	0.9023	90.23%
CYP2D6 inhibition	-	0.9601	96.01%
CYP1A2 inhibition	-	0.9083	90.83%
CYP2C8 inhibition	+	0.7538	75.38%
CYP inhibitory promiscuity	-	0.9788	97.88%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6782	67.82%
Eye corrosion	-	0.9921	99.21%
Eye irritation	-	0.8971	89.71%
Skin irritation	-	0.7273	72.73%
Skin corrosion	-	0.9519	95.19%
Ames mutagenesis	-	0.5770	57.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.8001	80.01%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	-	0.5851	58.51%
skin sensitisation	-	0.9405	94.05%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.8935	89.35%
Acute Oral Toxicity (c)	I	0.5199	51.99%
Estrogen receptor binding	+	0.7081	70.81%
Androgen receptor binding	+	0.7468	74.68%
Thyroid receptor binding	+	0.7299	72.99%
Glucocorticoid receptor binding	+	0.8190	81.90%
Aromatase binding	+	0.6778	67.78%
PPAR gamma	+	0.8250	82.50%
Honey bee toxicity	-	0.6235	62.35%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5345	53.45%
Fish aquatic toxicity	+	0.9310	93.10%

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	97.47%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.35%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.84%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.08%	86.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	92.00%	95.89%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.98%	96.00%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	91.83%	91.65%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	91.41%	94.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.68%	97.09%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	89.33%	89.44%
CHEMBL5028	O14672	ADAM10	89.01%	97.50%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	88.95%	94.08%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.64%	89.00%
CHEMBL1937	Q92769	Histone deacetylase 2	88.17%	94.75%
CHEMBL226	P30542	Adenosine A1 receptor	88.03%	95.93%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	87.76%	94.62%
CHEMBL1914	P06276	Butyrylcholinesterase	87.40%	95.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.35%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.89%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.58%	99.23%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	86.41%	89.67%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.24%	100.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.04%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.51%	96.77%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.14%	97.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.17%	94.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.54%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.42%	93.56%
CHEMBL221	P23219	Cyclooxygenase-1	81.40%	90.17%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	81.35%	83.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	81.19%	95.17%

Plants that contains it

• Caralluma stalagmifera

Cross-Links

• PubChem: 163001962
• LOTUS: LTS0057853
• wikiData: Q104986068