Pod-II

Details

• Internal ID: 441670ab-9d73-4059-940f-9e95ead85914
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(2-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-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)CC4(C3(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)O)C)OC1
• SMILES (Isomeric): CC1CCC2(C(C3C(O2)CC4(C3(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)O)C)OC1
• InChI: InChI=1S/C50H80O23/c1-20-7-12-50(65-18-20)21(2)31-27(73-50)14-49(63)25-6-5-22-13-23(8-10-47(22,3)24(25)9-11-48(31,49)4)66-44-39(62)36(59)40(30(17-53)69-44)70-46-42(72-45-38(61)35(58)33(56)28(15-51)67-45)41(34(57)29(16-52)68-46)71-43-37(60)32(55)26(54)19-64-43/h5,20-21,23-46,51-63H,6-19H2,1-4H3
• InChI Key: BSPJQLDWNQBHGY-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₅₀H₈₀O₂₃
• Molecular Weight: 1049.20 g/mol
• Exact Mass: 1048.50903879 g/mol
• Topological Polar Surface Area (TPSA): 355.00 Ų
• XlogP: -2.40
• Atomic LogP (AlogP): -3.24
• H-Bond Acceptor: 23
• H-Bond Donor: 13
• Rotatable Bonds: 11

Synonyms

• 156928-68-6
• RefChem:174992
• 3-O-beta-D-Glucopyranosyl-(1-2)-(beta-D-xylopyranosyl-(1-3))-beta-D-glucopyranosyl-(1-4)-galactopyranosyl-25(R)-spirost-5-en-3beta,14alpha-diol
• DTXSID30935573
• 14-hydroxyspirost-5-en-3-yl hexopyranosyl-(1->2)-[pentopyranosyl-(1->3)]hexopyranosyl-(1->4)hexopyranoside
• 2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(2-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-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

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7571	75.71%
Caco-2	-	0.8820	88.20%
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	+	0.8502	85.02%
OATP1B3 inhibitior	+	0.8994	89.94%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	+	0.9001	90.01%
P-glycoprotein inhibitior	+	0.7364	73.64%
P-glycoprotein substrate	+	0.6099	60.99%
CYP3A4 substrate	+	0.7411	74.11%
CYP2C9 substrate	-	0.7915	79.15%
CYP2D6 substrate	-	0.8348	83.48%
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	+	0.7640	76.40%
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	-	0.9068	90.68%
Skin irritation	+	0.4929	49.29%
Skin corrosion	-	0.9426	94.26%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8510	85.10%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.8125	81.25%
skin sensitisation	-	0.9214	92.14%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.8093	80.93%
Acute Oral Toxicity (c)	I	0.5904	59.04%
Estrogen receptor binding	+	0.8686	86.86%
Androgen receptor binding	+	0.7611	76.11%
Thyroid receptor binding	-	0.5201	52.01%
Glucocorticoid receptor binding	+	0.6358	63.58%
Aromatase binding	+	0.6444	64.44%
PPAR gamma	+	0.7849	78.49%
Honey bee toxicity	-	0.6023	60.23%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.16%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.24%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.11%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	96.28%	95.93%
CHEMBL218	P21554	Cannabinoid CB1 receptor	94.25%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.58%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.55%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	91.42%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.34%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.03%	94.45%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	87.95%	89.05%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.42%	86.33%
CHEMBL5255	O00206	Toll-like receptor 4	87.40%	92.50%
CHEMBL1914	P06276	Butyrylcholinesterase	87.22%	95.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	85.22%	91.24%
CHEMBL2581	P07339	Cathepsin D	85.12%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.43%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.17%	85.14%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.81%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.77%	92.94%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.67%	96.90%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.53%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.02%	94.00%

Plants that contains it

• Polygonatum odoratum
• Polygonatum sibiricum

Cross-Links

• PubChem: 190860
• LOTUS: LTS0187728
• wikiData: Q82911647