1-[12-Acetyloxy-8,14,17-trihydroxy-3-[5-[3-hydroxy-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-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl benzoate

Details

• Internal ID: 64039706-aa0e-46f9-b8bf-38204353e8d0
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: 1-[12-acetyloxy-8,14,17-trihydroxy-3-[5-[3-hydroxy-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-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl benzoate
• InChI: InChI=1S/C56H86O25/c1-25-45(80-51-44(65)47(71-8)46(26(2)74-51)81-50-43(64)41(62)39(60)34(79-50)24-72-49-42(63)40(61)38(59)33(23-57)78-49)32(70-7)21-37(73-25)77-31-15-16-52(5)30(20-31)14-17-55(68)35(52)22-36(76-28(4)58)53(6)54(67,18-19-56(53,55)69)27(3)75-48(66)29-12-10-9-11-13-29/h9-13,25-27,30-47,49-51,57,59-65,67-69H,14-24H2,1-8H3
• InChI Key: VPMZGAIBANRZJH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₆H₈₆O₂₅
• Molecular Weight: 1159.30 g/mol
• Exact Mass: 1158.54581822 g/mol
• Topological Polar Surface Area (TPSA): 367.00 Ų
• XlogP: -1.00
• Atomic LogP (AlogP): -1.17
• H-Bond Acceptor: 25
• H-Bond Donor: 11
• Rotatable Bonds: 16

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.4855	48.55%
Caco-2	-	0.8645	86.45%
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	+	0.8342	83.42%
OATP1B3 inhibitior	+	0.9146	91.46%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.9570	95.70%
P-glycoprotein inhibitior	+	0.7444	74.44%
P-glycoprotein substrate	+	0.7370	73.70%
CYP3A4 substrate	+	0.7467	74.67%
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	+	0.7375	73.75%
CYP inhibitory promiscuity	-	0.9788	97.88%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6782	67.82%
Eye corrosion	-	0.9925	99.25%
Eye irritation	-	0.8986	89.86%
Skin irritation	-	0.7050	70.50%
Skin corrosion	-	0.9529	95.29%
Ames mutagenesis	-	0.5670	56.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.8058	80.58%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	-	0.6028	60.28%
skin sensitisation	-	0.9427	94.27%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.9215	92.15%
Acute Oral Toxicity (c)	I	0.5199	51.99%
Estrogen receptor binding	+	0.7861	78.61%
Androgen receptor binding	+	0.7456	74.56%
Thyroid receptor binding	+	0.6775	67.75%
Glucocorticoid receptor binding	+	0.8038	80.38%
Aromatase binding	+	0.6588	65.88%
PPAR gamma	+	0.8367	83.67%
Honey bee toxicity	-	0.6296	62.96%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5245	52.45%
Fish aquatic toxicity	+	0.8722	87.22%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.69%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.55%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.00%	86.33%
CHEMBL2581	P07339	Cathepsin D	95.46%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	92.10%	90.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.77%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.60%	97.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.49%	96.00%
CHEMBL1914	P06276	Butyrylcholinesterase	90.77%	95.00%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	90.51%	94.23%
CHEMBL5028	O14672	ADAM10	89.90%	97.50%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	89.71%	89.44%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	88.74%	91.65%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.57%	89.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	87.80%	94.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.54%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.44%	95.56%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	86.23%	94.08%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.70%	100.00%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	84.38%	89.67%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.51%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.10%	99.23%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.72%	97.14%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.39%	93.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.95%	96.47%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.49%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	80.36%	95.93%

Plants that contains it

• Caralluma stalagmifera

Cross-Links

• PubChem: 162919829
• LOTUS: LTS0147622
• wikiData: Q105290884