2-[4-Hydroxy-2-(hydroxymethyl)-6-[[3-hydroxy-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]icosa-6,18-dien-16-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: 7aac47c2-35a8-4611-adcc-6791d96d8283
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[4-hydroxy-2-(hydroxymethyl)-6-[[3-hydroxy-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]icosa-6,18-dien-16-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(OC(C(C2O)OC3C(C(C(C(O3)C)O)O)O)OC4CCC5(C6CCC7(C(C6CC=C5C4)C(C8C7C(=C(O8)CCC(C)COC9C(C(C(C(O9)CO)O)O)O)C)O)C)C)CO)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(OC(C(C2O)OC3C(C(C(C(O3)C)O)O)O)OC4CCC5(C6CCC7(C(C6CC=C5C4)C(C8C7C(=C(O8)CCC(C)COC9C(C(C(C(O9)CO)O)O)O)C)O)C)C)CO)O)O)O
• InChI: InChI=1S/C51H82O22/c1-19(18-65-46-39(61)38(60)34(56)28(16-52)70-46)7-10-27-20(2)30-44(69-27)35(57)31-25-9-8-23-15-24(11-13-50(23,5)26(25)12-14-51(30,31)6)68-49-45(73-48-41(63)37(59)33(55)22(4)67-48)42(64)43(29(17-53)71-49)72-47-40(62)36(58)32(54)21(3)66-47/h8,19,21-22,24-26,28-49,52-64H,7,9-18H2,1-6H3
• InChI Key: MRHTVOYNFHEINX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₈₂O₂₂
• Molecular Weight: 1047.20 g/mol
• Exact Mass: 1046.52977424 g/mol
• Topological Polar Surface Area (TPSA): 346.00 Ų
• XlogP: -2.00
• Atomic LogP (AlogP): -2.06
• H-Bond Acceptor: 22
• H-Bond Donor: 13
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7196	71.96%
Caco-2	-	0.8833	88.33%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.7739	77.39%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8466	84.66%
OATP1B3 inhibitior	+	0.8663	86.63%
MATE1 inhibitior	-	0.9412	94.12%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.9037	90.37%
P-glycoprotein inhibitior	+	0.7411	74.11%
P-glycoprotein substrate	+	0.6802	68.02%
CYP3A4 substrate	+	0.7476	74.76%
CYP2C9 substrate	-	0.8022	80.22%
CYP2D6 substrate	-	0.8297	82.97%
CYP3A4 inhibition	-	0.9460	94.60%
CYP2C9 inhibition	-	0.9118	91.18%
CYP2C19 inhibition	-	0.9113	91.13%
CYP2D6 inhibition	-	0.9360	93.60%
CYP1A2 inhibition	-	0.8848	88.48%
CYP2C8 inhibition	+	0.7370	73.70%
CYP inhibitory promiscuity	-	0.8774	87.74%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5291	52.91%
Eye corrosion	-	0.9892	98.92%
Eye irritation	-	0.9051	90.51%
Skin irritation	-	0.5662	56.62%
Skin corrosion	-	0.9438	94.38%
Ames mutagenesis	-	0.8437	84.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.8109	81.09%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.8250	82.50%
skin sensitisation	-	0.9240	92.40%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.9503	95.03%
Acute Oral Toxicity (c)	III	0.4459	44.59%
Estrogen receptor binding	+	0.8654	86.54%
Androgen receptor binding	+	0.7370	73.70%
Thyroid receptor binding	+	0.5714	57.14%
Glucocorticoid receptor binding	+	0.7254	72.54%
Aromatase binding	+	0.6956	69.56%
PPAR gamma	+	0.8046	80.46%
Honey bee toxicity	-	0.6123	61.23%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5850	58.50%
Fish aquatic toxicity	+	0.9442	94.42%

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	97.66%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.39%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.07%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	95.47%	95.93%
CHEMBL2581	P07339	Cathepsin D	95.04%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	94.64%	94.75%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	92.88%	89.05%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.02%	89.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	92.01%	96.61%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.98%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.93%	93.56%
CHEMBL3714130	P46095	G-protein coupled receptor 6	90.38%	97.36%
CHEMBL325	Q13547	Histone deacetylase 1	90.04%	95.92%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.01%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.70%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.39%	97.09%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	88.62%	97.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.26%	100.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	87.15%	90.08%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.22%	86.33%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.60%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.59%	94.45%
CHEMBL237	P41145	Kappa opioid receptor	85.43%	98.10%
CHEMBL233	P35372	Mu opioid receptor	83.95%	97.93%
CHEMBL3401	O75469	Pregnane X receptor	83.23%	94.73%
CHEMBL2996	Q05655	Protein kinase C delta	82.54%	97.79%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.24%	100.00%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	81.67%	98.46%
CHEMBL4581	P52732	Kinesin-like protein 1	81.37%	93.18%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	81.26%	96.37%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.95%	96.47%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	80.91%	85.00%
CHEMBL2094135	Q96BI3	Gamma-secretase	80.54%	98.05%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	80.53%	91.65%
CHEMBL5028	O14672	ADAM10	80.12%	97.50%
CHEMBL5255	O00206	Toll-like receptor 4	80.03%	92.50%

Plants that contains it

• Smilax china

Cross-Links

• PubChem: 163002097
• LOTUS: LTS0193336
• wikiData: Q105170585