(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S)-7,9,13-trimethyl-5'-[[(2S,3R,4S,5S,6R)-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: 4a9f6cc1-108f-456b-b7bf-b9b390adc89a
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S)-7,9,13-trimethyl-5'-[[(2S,3R,4S,5S,6R)-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): CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)O)O)O)C)C)OC18CCC(CO8)COC9C(C(C(C(O9)CO)O)O)O
• SMILES (Isomeric): C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O)O)C)C)O[C@]18CC[C@H](CO8)CO[C@@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O
• InChI: InChI=1S/C45H72O18/c1-19-30-27(63-45(19)12-7-21(18-57-45)17-56-40-36(53)34(51)32(49)28(15-46)60-40)14-26-24-6-5-22-13-23(8-10-43(22,3)25(24)9-11-44(26,30)4)59-42-38(55)35(52)39(29(16-47)61-42)62-41-37(54)33(50)31(48)20(2)58-41/h5,19-21,23-42,46-55H,6-18H2,1-4H3/t19-,20-,21-,23-,24+,25-,26-,27-,28+,29+,30-,31-,32+,33+,34-,35+,36+,37+,38+,39+,40-,41-,42+,43-,44-,45+/m0/s1
• InChI Key: GJLJBRRNGJSLJS-ZGOLRGPWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₇₂O₁₈
• Molecular Weight: 901.00 g/mol
• Exact Mass: 900.47186544 g/mol
• Topological Polar Surface Area (TPSA): 276.00 Ų
• XlogP: -0.40
• Atomic LogP (AlogP): -0.81
• H-Bond Acceptor: 18
• H-Bond Donor: 10
• 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	-	0.8861	88.61%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.7739	77.39%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8843	88.43%
OATP1B3 inhibitior	+	0.8663	86.63%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.6541	65.41%
P-glycoprotein inhibitior	+	0.7375	73.75%
P-glycoprotein substrate	+	0.6046	60.46%
CYP3A4 substrate	+	0.7446	74.46%
CYP2C9 substrate	-	0.8054	80.54%
CYP2D6 substrate	-	0.8216	82.16%
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	+	0.7803	78.03%
CYP inhibitory promiscuity	-	0.8774	87.74%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5291	52.91%
Eye corrosion	-	0.9892	98.92%
Eye irritation	-	0.9111	91.11%
Skin irritation	-	0.5662	56.62%
Skin corrosion	-	0.9438	94.38%
Ames mutagenesis	-	0.9000	90.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8173	81.73%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.9476	94.76%
skin sensitisation	-	0.9240	92.40%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.9377	93.77%
Acute Oral Toxicity (c)	III	0.4459	44.59%
Estrogen receptor binding	+	0.8480	84.80%
Androgen receptor binding	+	0.7250	72.50%
Thyroid receptor binding	-	0.5475	54.75%
Glucocorticoid receptor binding	+	0.6322	63.22%
Aromatase binding	+	0.6909	69.09%
PPAR gamma	+	0.7588	75.88%
Honey bee toxicity	-	0.6044	60.44%
Biodegradation	-	0.7250	72.50%
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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.85%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.56%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	97.80%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.49%	97.09%
CHEMBL1914	P06276	Butyrylcholinesterase	94.39%	95.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.32%	100.00%
CHEMBL1951	P21397	Monoamine oxidase A	92.56%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.60%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.14%	97.25%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	89.57%	89.05%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.51%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.67%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.67%	86.33%
CHEMBL3714130	P46095	G-protein coupled receptor 6	86.95%	97.36%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.38%	96.61%
CHEMBL2581	P07339	Cathepsin D	85.33%	98.95%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.19%	95.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.10%	94.00%
CHEMBL5028	O14672	ADAM10	83.46%	97.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.36%	94.45%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	83.34%	94.23%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.78%	96.90%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.54%	93.04%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.39%	93.56%
CHEMBL3401	O75469	Pregnane X receptor	81.27%	94.73%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.16%	94.62%

Plants that contains it

• Polygonatum zanlanscianense

Cross-Links

• PubChem: 163004045
• LOTUS: LTS0119997
• wikiData: Q105009467