2-[2-[4,5-Dihydroxy-6-[8-hydroxy-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 89c385d2-9c11-48a7-af3f-51a8058320c2
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[2-[4,5-dihydroxy-6-[8-hydroxy-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1C2(CCC(CO2)CO)OC3C1(C4(CCC5C(C4C3)CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)C)C)O
• SMILES (Isomeric): CC1C2(CCC(CO2)CO)OC3C1(C4(CCC5C(C4C3)CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)C)C)O
• InChI: InChI=1S/C45H74O20/c1-19-44(11-6-20(14-46)18-58-44)65-29-13-25-23-5-4-21-12-22(7-9-42(21,2)24(23)8-10-43(25,3)45(19,29)57)59-39-36(56)34(54)37(28(17-49)62-39)63-41-38(33(53)31(51)27(16-48)61-41)64-40-35(55)32(52)30(50)26(15-47)60-40/h19-41,46-57H,4-18H2,1-3H3
• InChI Key: AVIXQKGDUZMRSO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₇₄O₂₀
• Molecular Weight: 935.10 g/mol
• Exact Mass: 934.47734475 g/mol
• Topological Polar Surface Area (TPSA): 317.00 Ų
• XlogP: -1.30
• Atomic LogP (AlogP): -2.65
• H-Bond Acceptor: 20
• H-Bond Donor: 12
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5917	59.17%
Caco-2	-	0.8824	88.24%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.6898	68.98%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8307	83.07%
OATP1B3 inhibitior	+	0.9448	94.48%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	+	0.5750	57.50%
BSEP inhibitior	+	0.5660	56.60%
P-glycoprotein inhibitior	+	0.7311	73.11%
P-glycoprotein substrate	+	0.5381	53.81%
CYP3A4 substrate	+	0.7489	74.89%
CYP2C9 substrate	-	0.8018	80.18%
CYP2D6 substrate	-	0.8301	83.01%
CYP3A4 inhibition	-	0.9611	96.11%
CYP2C9 inhibition	-	0.9091	90.91%
CYP2C19 inhibition	-	0.8819	88.19%
CYP2D6 inhibition	-	0.9566	95.66%
CYP1A2 inhibition	-	0.9089	90.89%
CYP2C8 inhibition	+	0.6857	68.57%
CYP inhibitory promiscuity	-	0.9291	92.91%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6271	62.71%
Eye corrosion	-	0.9909	99.09%
Eye irritation	-	0.9092	90.92%
Skin irritation	-	0.7119	71.19%
Skin corrosion	-	0.9532	95.32%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8159	81.59%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.8601	86.01%
skin sensitisation	-	0.9466	94.66%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.9145	91.45%
Acute Oral Toxicity (c)	I	0.7761	77.61%
Estrogen receptor binding	+	0.8206	82.06%
Androgen receptor binding	+	0.7631	76.31%
Thyroid receptor binding	-	0.5772	57.72%
Glucocorticoid receptor binding	+	0.5584	55.84%
Aromatase binding	+	0.6525	65.25%
PPAR gamma	+	0.7403	74.03%
Honey bee toxicity	-	0.5825	58.25%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.8210	82.10%

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	96.67%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.19%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.14%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.80%	97.09%
CHEMBL1951	P21397	Monoamine oxidase A	93.50%	91.49%
CHEMBL218	P21554	Cannabinoid CB1 receptor	92.89%	96.61%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.62%	100.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	92.02%	96.21%
CHEMBL220	P22303	Acetylcholinesterase	90.27%	94.45%
CHEMBL237	P41145	Kappa opioid receptor	90.11%	98.10%
CHEMBL1914	P06276	Butyrylcholinesterase	88.35%	95.00%
CHEMBL226	P30542	Adenosine A1 receptor	88.10%	95.93%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.90%	95.50%
CHEMBL233	P35372	Mu opioid receptor	87.02%	97.93%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	86.79%	95.58%
CHEMBL2996	Q05655	Protein kinase C delta	86.27%	97.79%
CHEMBL325	Q13547	Histone deacetylase 1	85.91%	95.92%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	84.50%	94.23%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.54%	95.89%
CHEMBL2243	O00519	Anandamide amidohydrolase	83.02%	97.53%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	82.21%	89.05%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.78%	97.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.57%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.55%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	81.02%	94.75%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.54%	97.28%
CHEMBL5255	O00206	Toll-like receptor 4	80.10%	92.50%

Plants that contains it

• Lilium martagon

Cross-Links

• PubChem: 162954594
• LOTUS: LTS0275212
• wikiData: Q104919551