2-(Hydroxymethyl)-6-[[3,4,5-trihydroxy-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]oxan-2-yl]methoxy]oxane-3,4,5-triol

Details

• Internal ID: 5c364b80-e560-47b6-85ab-eea01e67268f
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-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]oxan-2-yl]methoxy]oxane-3,4,5-triol
• SMILES (Canonical): CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)C)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)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)C)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)OC
• InChI: InChI=1S/C46H76O19/c1-20(18-59-41-38(55)35(52)32(49)28(16-47)62-41)8-13-46(58-5)21(2)31-27(65-46)15-26-24-7-6-22-14-23(9-11-44(22,3)25(24)10-12-45(26,31)4)61-43-40(57)37(54)34(51)30(64-43)19-60-42-39(56)36(53)33(50)29(17-48)63-42/h6,20-21,23-43,47-57H,7-19H2,1-5H3
• InChI Key: TVOVIGSDFPPMRP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₇₆O₁₉
• Molecular Weight: 933.10 g/mol
• Exact Mass: 932.49808019 g/mol
• Topological Polar Surface Area (TPSA): 296.00 Ų
• XlogP: -0.10
• Atomic LogP (AlogP): -1.20
• H-Bond Acceptor: 19
• H-Bond Donor: 11
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7087	70.87%
Caco-2	-	0.8866	88.66%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.7516	75.16%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8813	88.13%
OATP1B3 inhibitior	+	0.9050	90.50%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.7701	77.01%
P-glycoprotein inhibitior	+	0.7423	74.23%
P-glycoprotein substrate	+	0.6479	64.79%
CYP3A4 substrate	+	0.7449	74.49%
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	+	0.7005	70.05%
CYP inhibitory promiscuity	-	0.8927	89.27%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5259	52.59%
Eye corrosion	-	0.9885	98.85%
Eye irritation	-	0.9085	90.85%
Skin irritation	-	0.6120	61.20%
Skin corrosion	-	0.9432	94.32%
Ames mutagenesis	-	0.8900	89.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8235	82.35%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.8908	89.08%
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	-	0.8116	81.16%
Acute Oral Toxicity (c)	I	0.4621	46.21%
Estrogen receptor binding	+	0.8529	85.29%
Androgen receptor binding	+	0.7203	72.03%
Thyroid receptor binding	-	0.5210	52.10%
Glucocorticoid receptor binding	+	0.6177	61.77%
Aromatase binding	+	0.6963	69.63%
PPAR gamma	+	0.7657	76.57%
Honey bee toxicity	-	0.6457	64.57%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
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	99.12%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.39%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	97.52%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.69%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.55%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.52%	94.45%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	93.02%	89.05%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.91%	100.00%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	91.67%	94.08%
CHEMBL2581	P07339	Cathepsin D	88.33%	98.95%
CHEMBL2996	Q05655	Protein kinase C delta	88.29%	97.79%
CHEMBL1871	P10275	Androgen Receptor	88.14%	96.43%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.11%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.99%	95.89%
CHEMBL4581	P52732	Kinesin-like protein 1	86.91%	93.18%
CHEMBL237	P41145	Kappa opioid receptor	85.67%	98.10%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.56%	96.61%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.54%	93.56%
CHEMBL3401	O75469	Pregnane X receptor	85.54%	94.73%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.85%	100.00%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	82.78%	94.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.54%	89.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	82.21%	92.86%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	82.16%	86.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.00%	86.33%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.83%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	81.56%	92.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.71%	92.62%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	80.28%	98.46%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.06%	100.00%

Plants that contains it

• Solanum torvum

Cross-Links

• PubChem: 163012196
• LOTUS: LTS0038615
• wikiData: Q105265452