2-[4-[16-[5-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 94acd450-5a7a-4c48-950a-274d601372b1
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[4-[16-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)OC
• SMILES (Isomeric): CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)OC
• InChI: InChI=1S/C52H86O24/c1-21(20-68-46-41(64)37(60)34(57)29(16-53)70-46)8-13-52(67-5)22(2)33-28(76-52)15-27-25-7-6-23-14-24(9-11-50(23,3)26(25)10-12-51(27,33)4)69-47-43(66)40(63)44(32(19-56)73-47)74-49-45(39(62)36(59)31(18-55)72-49)75-48-42(65)38(61)35(58)30(17-54)71-48/h6,21-22,24-49,53-66H,7-20H2,1-5H3
• InChI Key: JDXMSBBZBHSPGP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₈₆O₂₄
• Molecular Weight: 1095.20 g/mol
• Exact Mass: 1094.55090361 g/mol
• Topological Polar Surface Area (TPSA): 376.00 Ų
• XlogP: -1.70
• Atomic LogP (AlogP): -3.38
• H-Bond Acceptor: 24
• H-Bond Donor: 14
• Rotatable Bonds: 17

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7087	70.87%
Caco-2	-	0.8835	88.35%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.8286	82.86%
Subcellular localzation	Mitochondria	0.7516	75.16%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8805	88.05%
OATP1B3 inhibitior	+	0.9050	90.50%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.8090	80.90%
P-glycoprotein inhibitior	+	0.7427	74.27%
P-glycoprotein substrate	+	0.6458	64.58%
CYP3A4 substrate	+	0.7495	74.95%
CYP2C9 substrate	-	0.8025	80.25%
CYP2D6 substrate	-	0.8264	82.64%
CYP3A4 inhibition	-	0.9573	95.73%
CYP2C9 inhibition	-	0.9148	91.48%
CYP2C19 inhibition	-	0.8976	89.76%
CYP2D6 inhibition	-	0.9364	93.64%
CYP1A2 inhibition	-	0.8921	89.21%
CYP2C8 inhibition	+	0.7159	71.59%
CYP inhibitory promiscuity	-	0.8927	89.27%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5259	52.59%
Eye corrosion	-	0.9885	98.85%
Eye irritation	-	0.9035	90.35%
Skin irritation	-	0.6120	61.20%
Skin corrosion	-	0.9432	94.32%
Ames mutagenesis	-	0.9900	99.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8536	85.36%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.8908	89.08%
skin sensitisation	-	0.9159	91.59%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.9007	90.07%
Acute Oral Toxicity (c)	I	0.4621	46.21%
Estrogen receptor binding	+	0.8643	86.43%
Androgen receptor binding	+	0.7296	72.96%
Thyroid receptor binding	+	0.5205	52.05%
Glucocorticoid receptor binding	+	0.6684	66.84%
Aromatase binding	+	0.6764	67.64%
PPAR gamma	+	0.7931	79.31%
Honey bee toxicity	-	0.5968	59.68%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.8970	89.70%

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	99.02%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.21%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	97.04%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.52%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.45%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.32%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.91%	100.00%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	91.75%	94.08%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.89%	95.89%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	89.53%	89.05%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.27%	96.61%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.45%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.01%	93.56%
CHEMBL2581	P07339	Cathepsin D	87.89%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	85.73%	94.73%
CHEMBL2996	Q05655	Protein kinase C delta	85.73%	97.79%
CHEMBL237	P41145	Kappa opioid receptor	85.17%	98.10%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	84.72%	94.23%
CHEMBL4581	P52732	Kinesin-like protein 1	84.26%	93.18%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.55%	89.00%
CHEMBL2094135	Q96BI3	Gamma-secretase	83.13%	98.05%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.00%	100.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	82.94%	92.86%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.40%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	82.30%	92.50%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.19%	97.29%
CHEMBL1871	P10275	Androgen Receptor	80.47%	96.43%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.25%	86.33%

Plants that contains it

• Maianthemum atropurpureum

Cross-Links

• PubChem: 162882185
• LOTUS: LTS0255966
• wikiData: Q105125842