2-[4-[16-[4-[3,5-Dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-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-methyloxane-3,4,5-triol

Details

• Internal ID: 2efdee49-b3c7-4d13-b119-1d806789dd8f
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[4-[16-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-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-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)C)O)O)O)OC
• SMILES (Isomeric): CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)C)O)O)O)OC
• InChI: InChI=1S/C52H86O23/c1-21(20-67-46-40(62)38(60)34(56)23(3)68-46)9-14-52(66-6)22(2)33-29(75-52)16-28-26-8-7-24-15-25(10-12-50(24,4)27(26)11-13-51(28,33)5)69-48-42(64)44(36(58)31(18-54)71-48)74-49-43(65)45(37(59)32(19-55)72-49)73-47-41(63)39(61)35(57)30(17-53)70-47/h7,21-23,25-49,53-65H,8-20H2,1-6H3
• InChI Key: QISCJAQXNAPZFH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₈₆O₂₃
• Molecular Weight: 1079.20 g/mol
• Exact Mass: 1078.55598899 g/mol
• Topological Polar Surface Area (TPSA): 355.00 Ų
• XlogP: -0.70
• Atomic LogP (AlogP): -2.35
• H-Bond Acceptor: 23
• H-Bond Donor: 13
• Rotatable Bonds: 16

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7087	70.87%
Caco-2	-	0.8806	88.06%
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	+	0.8766	87.66%
OATP1B3 inhibitior	+	0.9050	90.50%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.7804	78.04%
P-glycoprotein inhibitior	+	0.7429	74.29%
P-glycoprotein substrate	+	0.6745	67.45%
CYP3A4 substrate	+	0.7460	74.60%
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	+	0.7310	73.10%
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	-	0.9037	90.37%
Skin irritation	-	0.6120	61.20%
Skin corrosion	-	0.9432	94.32%
Ames mutagenesis	-	1.0000	100.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8492	84.92%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.9000	90.00%
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	-	0.8909	89.09%
Acute Oral Toxicity (c)	I	0.4621	46.21%
Estrogen receptor binding	+	0.8438	84.38%
Androgen receptor binding	+	0.7205	72.05%
Thyroid receptor binding	+	0.5573	55.73%
Glucocorticoid receptor binding	+	0.6807	68.07%
Aromatase binding	+	0.6509	65.09%
PPAR gamma	+	0.7946	79.46%
Honey bee toxicity	-	0.6157	61.57%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
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	99.06%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.89%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	97.47%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.77%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.35%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.83%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.86%	97.25%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.71%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.45%	93.56%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	90.12%	94.08%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.15%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.84%	95.89%
CHEMBL2581	P07339	Cathepsin D	88.05%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.14%	89.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	87.10%	89.05%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	85.31%	94.23%
CHEMBL3401	O75469	Pregnane X receptor	85.03%	94.73%
CHEMBL237	P41145	Kappa opioid receptor	84.76%	98.10%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	84.69%	98.46%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.99%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	82.77%	94.75%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.53%	100.00%
CHEMBL4581	P52732	Kinesin-like protein 1	82.12%	93.18%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.03%	96.61%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.60%	100.00%

Plants that contains it

• Helleborus viridis

Cross-Links

• PubChem: 73803904
• LOTUS: LTS0105703
• wikiData: Q105221743