Ninxzccvhcvbgb-fxzpvaojsa-

Details

• Internal ID: a8874e8d-de92-4e98-b9d3-4650b74f4cf5
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[(1R,2S,3'S,4S,5'S,6S,7S,8S,9S,12S,13R,16S)-3',8-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1CC(C2(C(C3(C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)O)C)OC1)O
• SMILES (Isomeric): C[C@H]1C[C@@H]([C@@]2([C@H]([C@]3([C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)O)C)OC1)O
• InChI: InChI=1S/C44H70O18/c1-18-12-28(47)44(56-16-18)20(3)43(54)29(62-44)14-25-23-7-6-21-13-22(8-10-41(21,4)24(23)9-11-42(25,43)5)58-40-37(61-39-35(53)33(51)30(48)19(2)57-39)36(32(50)27(15-45)59-40)60-38-34(52)31(49)26(46)17-55-38/h6,18-20,22-40,45-54H,7-17H2,1-5H3/t18-,19-,20-,22-,23+,24-,25-,26+,27+,28-,29-,30-,31-,32-,33+,34+,35+,36-,37+,38-,39-,40+,41-,42-,43+,44-/m0/s1
• InChI Key: NINXZCCVHCVBGB-FXZPVAOJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₇₀O₁₈
• Molecular Weight: 887.00 g/mol
• Exact Mass: 886.45621538 g/mol
• Topological Polar Surface Area (TPSA): 276.00 Ų
• XlogP: -0.80
• Atomic LogP (AlogP): -1.06
• H-Bond Acceptor: 18
• H-Bond Donor: 10
• Rotatable Bonds: 7

Synonyms

• InChI=1/C44H70O18/c1-18-12-28(47)44(56-16-18)20(3)43(54)29(62-44)14-25-23-7-6-21-13-22(8-10-41(21,4)24(23)9-11-42(25,43)5)58-40-37(61-39-35(53)33(51)30(48)19(2)57-39)36(32(50)27(15-45)59-40)60-38-34(52)31(49)26(46)17-55-38/h6,18-20,22-40,45-54H,7-17H2,1-5

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7571	75.71%
Caco-2	-	0.8894	88.94%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.8429	84.29%
Subcellular localzation	Mitochondria	0.7376	73.76%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8512	85.12%
OATP1B3 inhibitior	+	0.8994	89.94%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	+	0.8207	82.07%
P-glycoprotein inhibitior	+	0.7266	72.66%
P-glycoprotein substrate	+	0.7096	70.96%
CYP3A4 substrate	+	0.7482	74.82%
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	+	0.7900	79.00%
CYP inhibitory promiscuity	-	0.9302	93.02%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5116	51.16%
Eye corrosion	-	0.9898	98.98%
Eye irritation	-	0.9125	91.25%
Skin irritation	+	0.4929	49.29%
Skin corrosion	-	0.9426	94.26%
Ames mutagenesis	-	0.7770	77.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.7666	76.66%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.9375	93.75%
skin sensitisation	-	0.9214	92.14%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.8812	88.12%
Acute Oral Toxicity (c)	I	0.5904	59.04%
Estrogen receptor binding	+	0.8399	83.99%
Androgen receptor binding	+	0.7674	76.74%
Thyroid receptor binding	-	0.5628	56.28%
Glucocorticoid receptor binding	-	0.5253	52.53%
Aromatase binding	+	0.6484	64.84%
PPAR gamma	+	0.7516	75.16%
Honey bee toxicity	-	0.6213	62.13%
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	98.71%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.61%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	98.16%	95.93%
CHEMBL1937	Q92769	Histone deacetylase 2	96.95%	94.75%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.13%	97.25%
CHEMBL1914	P06276	Butyrylcholinesterase	93.75%	95.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.65%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.33%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.18%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.50%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.39%	89.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	88.69%	91.24%
CHEMBL2581	P07339	Cathepsin D	88.62%	98.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.12%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.12%	92.94%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.74%	96.61%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.25%	95.89%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	84.89%	89.67%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.70%	95.50%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	82.75%	94.23%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.26%	100.00%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	82.12%	94.08%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.94%	92.88%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.69%	95.56%
CHEMBL5103	Q969S8	Histone deacetylase 10	81.67%	90.08%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.19%	91.07%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.04%	97.50%
CHEMBL233	P35372	Mu opioid receptor	80.51%	97.93%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.36%	92.62%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.34%	86.92%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.22%	96.00%

Plants that contains it

• Solanum myriacanthum

Cross-Links

• PubChem: 21672264
• LOTUS: LTS0094491
• wikiData: Q105179914