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

Details

• Internal ID: 6b71b695-4dab-4460-9750-c9fb99fa1599
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[[4,5-dihydroxy-6-[[6-methoxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)COC7C(C(C(C(O7)C)O)O)O)OC8C(C(C(C(O8)C)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)COC7C(C(C(C(O7)C)O)O)O)OC8C(C(C(C(O8)C)O)O)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)OC
• InChI: InChI=1S/C52H86O22/c1-21(19-66-47-42(62)39(59)36(56)31(18-53)71-47)10-15-52(65-7)22(2)33-30(74-52)17-29-27-9-8-25-16-26(11-13-50(25,5)28(27)12-14-51(29,33)6)70-49-44(64)40(60)45(73-48-43(63)38(58)35(55)24(4)69-48)32(72-49)20-67-46-41(61)37(57)34(54)23(3)68-46/h8,21-24,26-49,53-64H,9-20H2,1-7H3
• InChI Key: IINWXUCAIBIDSF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₈₆O₂₂
• Molecular Weight: 1063.20 g/mol
• Exact Mass: 1062.56107437 g/mol
• Topological Polar Surface Area (TPSA): 335.00 Ų
• XlogP: -0.70
• Atomic LogP (AlogP): -1.33
• H-Bond Acceptor: 22
• H-Bond Donor: 12
• Rotatable Bonds: 15

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	-	0.8831	88.31%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.8571	85.71%
Subcellular localzation	Mitochondria	0.7516	75.16%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8738	87.38%
OATP1B3 inhibitior	+	0.9050	90.50%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.8606	86.06%
P-glycoprotein inhibitior	+	0.7433	74.33%
P-glycoprotein substrate	+	0.6867	68.67%
CYP3A4 substrate	+	0.7479	74.79%
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	+	0.7414	74.14%
CYP inhibitory promiscuity	-	0.8927	89.27%
UGT catelyzed	+	0.9000	90.00%
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	-	0.9800	98.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8273	82.73%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.9250	92.50%
skin sensitisation	-	0.9159	91.59%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.9057	90.57%
Acute Oral Toxicity (c)	I	0.4621	46.21%
Estrogen receptor binding	+	0.8678	86.78%
Androgen receptor binding	+	0.7175	71.75%
Thyroid receptor binding	+	0.5363	53.63%
Glucocorticoid receptor binding	+	0.7159	71.59%
Aromatase binding	+	0.7055	70.55%
PPAR gamma	+	0.8041	80.41%
Honey bee toxicity	-	0.5999	59.99%
Biodegradation	-	0.7500	75.00%
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	99.05%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.83%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	98.30%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.39%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.62%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.58%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.00%	100.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	91.10%	89.05%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.71%	95.89%
CHEMBL2581	P07339	Cathepsin D	89.09%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.86%	95.89%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	88.39%	94.08%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.97%	96.61%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.86%	89.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.60%	93.56%
CHEMBL1871	P10275	Androgen Receptor	86.59%	96.43%
CHEMBL3401	O75469	Pregnane X receptor	86.57%	94.73%
CHEMBL4581	P52732	Kinesin-like protein 1	86.56%	93.18%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.54%	86.33%
CHEMBL237	P41145	Kappa opioid receptor	84.58%	98.10%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	83.70%	98.46%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	82.48%	86.00%
CHEMBL2094135	Q96BI3	Gamma-secretase	82.38%	98.05%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.25%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	82.24%	97.79%
CHEMBL1937	Q92769	Histone deacetylase 2	81.98%	94.75%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	81.76%	94.23%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.25%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.60%	94.00%
CHEMBL5255	O00206	Toll-like receptor 4	80.41%	92.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.40%	92.62%

Plants that contains it

• Asparagus adscendens

Cross-Links

• PubChem: 162884198
• LOTUS: LTS0122914
• wikiData: Q105113647