2-[5-Hydroxy-2-[[16-hydroxy-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-14-yl]oxy]-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: 3a639234-d652-4b56-b9d7-dd17ca8d94d8
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[5-hydroxy-2-[[16-hydroxy-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-14-yl]oxy]-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C2C(CC3C2(CCC4C3CC=C5C4(C(CC(C5)O)OC6C(C(C(CO6)O)OC7C(C(C(CO7)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)OC
• SMILES (Isomeric): CC1C2C(CC3C2(CCC4C3CC=C5C4(C(CC(C5)O)OC6C(C(C(CO6)O)OC7C(C(C(CO7)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)OC
• InChI: InChI=1S/C50H82O22/c1-20(17-64-44-40(61)38(59)36(57)31(16-51)68-44)9-12-50(63-6)21(2)33-30(72-50)15-27-25-8-7-23-13-24(52)14-32(49(23,5)26(25)10-11-48(27,33)4)69-47-43(71-46-41(62)37(58)34(55)22(3)67-46)42(29(54)19-66-47)70-45-39(60)35(56)28(53)18-65-45/h7,20-22,24-47,51-62H,8-19H2,1-6H3
• InChI Key: JXNYYIDAINPCSU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₀H₈₂O₂₂
• Molecular Weight: 1035.20 g/mol
• Exact Mass: 1034.52977424 g/mol
• Topological Polar Surface Area (TPSA): 335.00 Ų
• XlogP: -1.50
• Atomic LogP (AlogP): -2.10
• H-Bond Acceptor: 22
• H-Bond Donor: 12
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7474	74.74%
Caco-2	-	0.8881	88.81%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.7129	71.29%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8464	84.64%
OATP1B3 inhibitior	+	0.9262	92.62%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.6910	69.10%
P-glycoprotein inhibitior	+	0.7453	74.53%
P-glycoprotein substrate	+	0.7240	72.40%
CYP3A4 substrate	+	0.7579	75.79%
CYP2C9 substrate	-	0.8025	80.25%
CYP2D6 substrate	-	0.8264	82.64%
CYP3A4 inhibition	-	0.9441	94.41%
CYP2C9 inhibition	-	0.9179	91.79%
CYP2C19 inhibition	-	0.9105	91.05%
CYP2D6 inhibition	-	0.9346	93.46%
CYP1A2 inhibition	-	0.9105	91.05%
CYP2C8 inhibition	+	0.7669	76.69%
CYP inhibitory promiscuity	-	0.9390	93.90%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5094	50.94%
Eye corrosion	-	0.9891	98.91%
Eye irritation	-	0.9057	90.57%
Skin irritation	-	0.5613	56.13%
Skin corrosion	-	0.9417	94.17%
Ames mutagenesis	-	0.7878	78.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.7835	78.35%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.7445	74.45%
skin sensitisation	-	0.9128	91.28%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.8984	89.84%
Acute Oral Toxicity (c)	I	0.5855	58.55%
Estrogen receptor binding	+	0.8363	83.63%
Androgen receptor binding	+	0.7323	73.23%
Thyroid receptor binding	+	0.5204	52.04%
Glucocorticoid receptor binding	+	0.6728	67.28%
Aromatase binding	+	0.6581	65.81%
PPAR gamma	+	0.7828	78.28%
Honey bee toxicity	-	0.5869	58.69%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.8517	85.17%

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	98.72%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	98.54%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.15%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.95%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.72%	86.33%
CHEMBL2581	P07339	Cathepsin D	90.87%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.38%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.14%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.11%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.05%	95.89%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	88.77%	92.88%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.25%	94.45%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.15%	96.61%
CHEMBL3401	O75469	Pregnane X receptor	87.05%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.12%	96.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.18%	97.14%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.00%	93.56%
CHEMBL1871	P10275	Androgen Receptor	83.51%	96.43%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	83.33%	92.86%
CHEMBL1937	Q92769	Histone deacetylase 2	83.20%	94.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.51%	95.89%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	82.26%	98.46%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.52%	94.00%
CHEMBL4581	P52732	Kinesin-like protein 1	81.44%	93.18%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	81.09%	89.05%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.46%	92.94%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	80.45%	92.78%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.19%	92.62%
CHEMBL221	P23219	Cyclooxygenase-1	80.10%	90.17%

Plants that contains it

• Ruscus colchicus

Cross-Links

• PubChem: 162872659
• LOTUS: LTS0179040
• wikiData: Q105136674