(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-6-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-6,14-dihydroxy-7,9,13-trimethyl-6-[3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: bccf61c2-4cc7-4f00-a2a2-86c8a561f5e3
• 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)-6-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-6,14-dihydroxy-7,9,13-trimethyl-6-[3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C2C(CC3C2(CCC4C3CC=C5C4(C(CC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)O)O)O)O)C)C)OC1(CCC(=C)COC8C(C(C(C(O8)CO)O)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([C@@H](C[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)O)C)C)O[C@@]1(CCC(=C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O
• InChI: InChI=1S/C45H72O19/c1-18(17-58-40-36(54)34(52)32(50)27(15-46)61-40)8-11-45(57)19(2)30-26(64-45)14-25-23-7-6-21-12-22(13-29(48)44(21,5)24(23)9-10-43(25,30)4)60-42-38(56)35(53)39(28(16-47)62-42)63-41-37(55)33(51)31(49)20(3)59-41/h6,19-20,22-42,46-57H,1,7-17H2,2-5H3/t19-,20-,22+,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: KFAABQXRMOVFOK-FLWOIVCYSA-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): 307.00 Ų
• XlogP: -1.10
• Atomic LogP (AlogP): -1.94
• H-Bond Acceptor: 19
• H-Bond Donor: 12
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7345	73.45%
Caco-2	-	0.8862	88.62%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.6911	69.11%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8656	86.56%
OATP1B3 inhibitior	+	0.8909	89.09%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.6875	68.75%
P-glycoprotein inhibitior	+	0.7361	73.61%
P-glycoprotein substrate	+	0.6388	63.88%
CYP3A4 substrate	+	0.7480	74.80%
CYP2C9 substrate	-	0.8020	80.20%
CYP2D6 substrate	-	0.8336	83.36%
CYP3A4 inhibition	-	0.9006	90.06%
CYP2C9 inhibition	-	0.9010	90.10%
CYP2C19 inhibition	-	0.9027	90.27%
CYP2D6 inhibition	-	0.9335	93.35%
CYP1A2 inhibition	-	0.8983	89.83%
CYP2C8 inhibition	+	0.7784	77.84%
CYP inhibitory promiscuity	-	0.9325	93.25%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5433	54.33%
Eye corrosion	-	0.9884	98.84%
Eye irritation	-	0.9077	90.77%
Skin irritation	+	0.5100	51.00%
Skin corrosion	-	0.9400	94.00%
Ames mutagenesis	-	0.7979	79.79%
Human Ether-a-go-go-Related Gene inhibition	+	0.8279	82.79%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.8250	82.50%
skin sensitisation	-	0.9094	90.94%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.8737	87.37%
Acute Oral Toxicity (c)	I	0.5214	52.14%
Estrogen receptor binding	+	0.8431	84.31%
Androgen receptor binding	+	0.7180	71.80%
Thyroid receptor binding	-	0.5121	51.21%
Glucocorticoid receptor binding	+	0.6546	65.46%
Aromatase binding	+	0.7032	70.32%
PPAR gamma	+	0.7800	78.00%
Honey bee toxicity	-	0.6051	60.51%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9570	95.70%

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	98.50%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.82%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	94.53%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	94.29%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.00%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.32%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.23%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.84%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	88.77%	94.75%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	87.28%	97.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.80%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.53%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.41%	94.00%
CHEMBL1871	P10275	Androgen Receptor	84.88%	96.43%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	83.82%	98.46%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.30%	96.21%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.04%	95.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.40%	96.61%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	81.26%	89.05%
CHEMBL5028	O14672	ADAM10	80.77%	97.50%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	80.56%	86.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.09%	91.24%

Plants that contains it

• Ruscus colchicus

Cross-Links

• PubChem: 162926160
• LOTUS: LTS0106082
• wikiData: Q105140276