2-(Hydroxymethyl)-6-[4-[6-methoxy-7,9,13-trimethyl-16,19-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]oxane-3,4,5-triol

Details

• Internal ID: 5625dec4-248c-40c6-9469-1e16621b9f18
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-(hydroxymethyl)-6-[4-[6-methoxy-7,9,13-trimethyl-16,19-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]oxane-3,4,5-triol
• SMILES (Canonical): CC1C2C(CC3C2(CCC4C3CC(C5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)O)C)OC7C(C(C(C(O7)CO)O)O)O)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)OC
• SMILES (Isomeric): CC1C2C(CC3C2(CCC4C3CC(C5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)O)C)OC7C(C(C(C(O7)CO)O)O)O)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)OC
• InChI: InChI=1S/C46H78O20/c1-19(18-60-41-38(56)35(53)32(50)28(15-47)63-41)6-11-46(59-5)20(2)31-27(66-46)14-24-22-13-26(62-43-40(58)37(55)34(52)30(17-49)65-43)25-12-21(7-9-44(25,3)23(22)8-10-45(24,31)4)61-42-39(57)36(54)33(51)29(16-48)64-42/h19-43,47-58H,6-18H2,1-5H3
• InChI Key: XZFHDNHLVGUNKU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₇₈O₂₀
• Molecular Weight: 951.10 g/mol
• Exact Mass: 950.50864487 g/mol
• Topological Polar Surface Area (TPSA): 317.00 Ų
• XlogP: -0.10
• Atomic LogP (AlogP): -2.15
• H-Bond Acceptor: 20
• 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	-	0.6138	61.38%
Caco-2	-	0.8826	88.26%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.6641	66.41%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8812	88.12%
OATP1B3 inhibitior	+	0.9474	94.74%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	-	0.5619	56.19%
P-glycoprotein inhibitior	+	0.7457	74.57%
P-glycoprotein substrate	+	0.5000	50.00%
CYP3A4 substrate	+	0.7419	74.19%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8203	82.03%
CYP3A4 inhibition	-	0.9684	96.84%
CYP2C9 inhibition	-	0.9020	90.20%
CYP2C19 inhibition	-	0.8742	87.42%
CYP2D6 inhibition	-	0.9544	95.44%
CYP1A2 inhibition	-	0.9122	91.22%
CYP2C8 inhibition	+	0.6168	61.68%
CYP inhibitory promiscuity	-	0.9364	93.64%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6258	62.58%
Eye corrosion	-	0.9902	99.02%
Eye irritation	-	0.9057	90.57%
Skin irritation	-	0.7377	73.77%
Skin corrosion	-	0.9529	95.29%
Ames mutagenesis	-	0.7878	78.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.7682	76.82%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.7635	76.35%
skin sensitisation	-	0.9403	94.03%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.7947	79.47%
Acute Oral Toxicity (c)	I	0.6897	68.97%
Estrogen receptor binding	+	0.7684	76.84%
Androgen receptor binding	+	0.6724	67.24%
Thyroid receptor binding	-	0.5781	57.81%
Glucocorticoid receptor binding	+	0.5558	55.58%
Aromatase binding	+	0.6448	64.48%
PPAR gamma	+	0.7301	73.01%
Honey bee toxicity	-	0.6324	63.24%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.6995	69.95%

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	98.17%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.31%	91.11%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	94.32%	96.21%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.73%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.45%	97.09%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	91.85%	92.86%
CHEMBL4302	P08183	P-glycoprotein 1	91.36%	92.98%
CHEMBL237	P41145	Kappa opioid receptor	91.35%	98.10%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.03%	97.25%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.50%	96.61%
CHEMBL226	P30542	Adenosine A1 receptor	89.58%	95.93%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	89.45%	89.05%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	88.98%	95.36%
CHEMBL204	P00734	Thrombin	88.97%	96.01%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.61%	100.00%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	88.25%	92.38%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	87.54%	94.08%
CHEMBL203	P00533	Epidermal growth factor receptor erbB1	86.74%	97.34%
CHEMBL206	P03372	Estrogen receptor alpha	86.44%	97.64%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.51%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.22%	95.89%
CHEMBL4581	P52732	Kinesin-like protein 1	84.98%	93.18%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.40%	96.47%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	84.03%	92.88%
CHEMBL3820	P35557	Hexokinase type IV	83.87%	91.96%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	83.21%	94.23%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.71%	92.94%
CHEMBL2996	Q05655	Protein kinase C delta	82.61%	97.79%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	82.37%	98.46%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.30%	92.62%
CHEMBL220	P22303	Acetylcholinesterase	82.18%	94.45%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.74%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.57%	85.14%
CHEMBL2094135	Q96BI3	Gamma-secretase	81.15%	98.05%
CHEMBL1871	P10275	Androgen Receptor	81.09%	96.43%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.31%	95.50%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.26%	97.29%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	80.03%	94.97%

Plants that contains it

• Agave utahensis

Cross-Links

• PubChem: 163021196
• LOTUS: LTS0060803
• wikiData: Q105344890