2-[4,5-Dihydroxy-6-(hydroxymethyl)-2-[8-hydroxy-7,9,13-trimethyl-5'-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: c782b6b3-1347-4ad2-ab57-6fdbf07cc17b
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[8-hydroxy-7,9,13-trimethyl-5'-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C5CCC6(C(C5CC=C4C3)CC7C6(C(C8(O7)CCC(CO8)COC9C(C(C(C(O9)CO)O)O)O)C)O)C)C)CO)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C5CCC6(C(C5CC=C4C3)CC7C6(C(C8(O7)CCC(CO8)COC9C(C(C(C(O9)CO)O)O)O)C)O)C)C)CO)O)O)O)O)O
• InChI: InChI=1S/C45H72O19/c1-19-30(48)33(51)37(55)40(59-19)63-38-35(53)32(50)28(16-47)62-41(38)60-23-8-10-42(3)22(13-23)5-6-24-25(42)9-11-43(4)26(24)14-29-45(43,56)20(2)44(64-29)12-7-21(18-58-44)17-57-39-36(54)34(52)31(49)27(15-46)61-39/h5,19-21,23-41,46-56H,6-18H2,1-4H3
• InChI Key: FRPRKJVDOOEQSK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₇₂O₁₉
• Molecular Weight: 917.00 g/mol
• Exact Mass: 916.46678006 g/mol
• Topological Polar Surface Area (TPSA): 296.00 Ų
• XlogP: -1.10
• Atomic LogP (AlogP): -1.70
• H-Bond Acceptor: 19
• H-Bond Donor: 11
• Rotatable Bonds: 9

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	-	0.8890	88.90%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.8714	87.14%
Subcellular localzation	Mitochondria	0.7739	77.39%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8479	84.79%
OATP1B3 inhibitior	+	0.8663	86.63%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.7715	77.15%
P-glycoprotein inhibitior	+	0.7379	73.79%
P-glycoprotein substrate	+	0.6850	68.50%
CYP3A4 substrate	+	0.7407	74.07%
CYP2C9 substrate	-	0.7915	79.15%
CYP2D6 substrate	-	0.8348	83.48%
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	+	0.8027	80.27%
CYP inhibitory promiscuity	-	0.8774	87.74%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5291	52.91%
Eye corrosion	-	0.9892	98.92%
Eye irritation	-	0.9102	91.02%
Skin irritation	-	0.5662	56.62%
Skin corrosion	-	0.9438	94.38%
Ames mutagenesis	-	0.8170	81.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.8423	84.23%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.9476	94.76%
skin sensitisation	-	0.9240	92.40%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.9015	90.15%
Acute Oral Toxicity (c)	III	0.4459	44.59%
Estrogen receptor binding	+	0.8210	82.10%
Androgen receptor binding	+	0.7663	76.63%
Thyroid receptor binding	-	0.5191	51.91%
Glucocorticoid receptor binding	+	0.6459	64.59%
Aromatase binding	+	0.6693	66.93%
PPAR gamma	+	0.7694	76.94%
Honey bee toxicity	-	0.6290	62.90%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
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
CHEMBL1951	P21397	Monoamine oxidase A	98.86%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.85%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	98.52%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.36%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.37%	97.25%
CHEMBL1914	P06276	Butyrylcholinesterase	96.16%	95.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.82%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.63%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	93.03%	94.75%
CHEMBL3714130	P46095	G-protein coupled receptor 6	91.10%	97.36%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.63%	86.33%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	89.23%	94.23%
CHEMBL2581	P07339	Cathepsin D	89.22%	98.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.88%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.02%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.53%	95.89%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.40%	96.61%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	84.81%	94.62%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	84.68%	89.05%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.62%	95.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.23%	94.00%
CHEMBL2243	O00519	Anandamide amidohydrolase	83.97%	97.53%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	83.78%	94.08%
CHEMBL2996	Q05655	Protein kinase C delta	83.11%	97.79%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.99%	93.04%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.62%	93.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.65%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.29%	94.45%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	80.22%	96.39%

Plants that contains it

• Trillium erectum

Cross-Links

• PubChem: 74397907
• LOTUS: LTS0118045
• wikiData: Q105000356