2-[2-[4,5-Dihydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-2,18-diene-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 73692c1c-c2bf-428a-a2bd-ccdddccf484d
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-2,18-diene-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1CCC2(C(C3C(O2)C=C4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)C)C)C)OC1
• SMILES (Isomeric): CC1CCC2(C(C3C(O2)C=C4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)C)C)C)OC1
• InChI: InChI=1S/C50H78O22/c1-20-7-12-50(64-18-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(62)37(59)41(31(17-53)68-45)69-47-43(71-46-39(61)36(58)34(56)29(15-51)66-46)42(35(57)30(16-52)67-47)70-44-38(60)33(55)27(54)19-63-44/h5,14,20-21,23-25,27-47,51-62H,6-13,15-19H2,1-4H3
• InChI Key: XFCIDVONTUVXAD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₀H₇₈O₂₂
• Molecular Weight: 1031.10 g/mol
• Exact Mass: 1030.49847411 g/mol
• Topological Polar Surface Area (TPSA): 335.00 Ų
• XlogP: -1.90
• Atomic LogP (AlogP): -2.43
• H-Bond Acceptor: 22
• H-Bond Donor: 12
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7571	75.71%
Caco-2	-	0.8796	87.96%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.7376	73.76%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8450	84.50%
OATP1B3 inhibitior	+	0.8994	89.94%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	+	0.9193	91.93%
P-glycoprotein inhibitior	+	0.7374	73.74%
P-glycoprotein substrate	+	0.5983	59.83%
CYP3A4 substrate	+	0.7432	74.32%
CYP2C9 substrate	-	0.8054	80.54%
CYP2D6 substrate	-	0.8216	82.16%
CYP3A4 inhibition	-	0.9268	92.68%
CYP2C9 inhibition	-	0.9182	91.82%
CYP2C19 inhibition	-	0.9234	92.34%
CYP2D6 inhibition	-	0.9343	93.43%
CYP1A2 inhibition	-	0.9102	91.02%
CYP2C8 inhibition	+	0.7909	79.09%
CYP inhibitory promiscuity	-	0.9302	93.02%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5116	51.16%
Eye corrosion	-	0.9898	98.98%
Eye irritation	-	0.9070	90.70%
Skin irritation	+	0.4929	49.29%
Skin corrosion	-	0.9426	94.26%
Ames mutagenesis	-	0.7954	79.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.8491	84.91%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.9000	90.00%
skin sensitisation	-	0.9214	92.14%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.8327	83.27%
Acute Oral Toxicity (c)	I	0.5904	59.04%
Estrogen receptor binding	+	0.8581	85.81%
Androgen receptor binding	+	0.7535	75.35%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.6602	66.02%
Aromatase binding	+	0.6430	64.30%
PPAR gamma	+	0.7926	79.26%
Honey bee toxicity	-	0.5741	57.41%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9176	91.76%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.93%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.71%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	96.83%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.81%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.72%	97.09%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	91.27%	89.05%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.57%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.37%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.09%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.89%	94.45%
CHEMBL2581	P07339	Cathepsin D	86.59%	98.95%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.28%	86.92%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.16%	89.00%
CHEMBL5255	O00206	Toll-like receptor 4	85.52%	92.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.08%	86.33%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.57%	96.61%
CHEMBL233	P35372	Mu opioid receptor	82.57%	97.93%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.50%	96.77%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.11%	85.14%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.96%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.74%	94.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.04%	95.89%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.48%	91.24%
CHEMBL325	Q13547	Histone deacetylase 1	80.20%	95.92%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.16%	100.00%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	80.02%	94.08%

Plants that contains it

• Polygonatum odoratum

Cross-Links

• PubChem: 162965606
• LOTUS: LTS0188943
• wikiData: Q105326926