Parisyunnanoside A

Details

• Internal ID: cdd1d284-248e-4d62-b1e9-c11ff312ab2b
• 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)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-[[(1R,2S,4S,6R,7S,8S,9S,12S,13R,16S)-6,8-dihydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C5CCC6(C(C5CC=C4C3)CC7C6(C(C(O7)(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)O)C)O)C)C)CO)OC9C(C(C(O9)CO)O)O)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@]6([C@H]([C@@H]5CC=C4C3)C[C@H]7[C@@]6([C@@H]([C@](O7)(CC[C@@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)O)C)C)CO)O[C@H]9[C@@H]([C@H]([C@@H](O9)CO)O)O)O)O)O)O
• InChI: InChI=1S/C50H82O23/c1-20(19-65-43-38(60)36(58)33(55)28(16-51)68-43)8-13-49(63)22(3)50(64)31(73-49)15-27-25-7-6-23-14-24(9-11-47(23,4)26(25)10-12-48(27,50)5)67-46-42(72-44-39(61)35(57)32(54)21(2)66-44)40(62)41(30(18-53)70-46)71-45-37(59)34(56)29(17-52)69-45/h6,20-22,24-46,51-64H,7-19H2,1-5H3/t20-,21+,22-,24+,25-,26+,27+,28-,29+,30-,31+,32+,33-,34+,35-,36+,37-,38-,39-,40+,41-,42-,43-,44+,45+,46-,47+,48+,49-,50-/m1/s1
• InChI Key: CQNNQPUOZZFKAB-VAOSOQNMSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₅₀H₈₂O₂₃
• Molecular Weight: 1051.20 g/mol
• Exact Mass: 1050.52468886 g/mol
• Topological Polar Surface Area (TPSA): 366.00 Ų
• XlogP: -2.40
• Atomic LogP (AlogP): -3.25
• H-Bond Acceptor: 23
• H-Bond Donor: 14
• Rotatable Bonds: 15

Synonyms

• CHEMBL2071192

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7571	75.71%
Caco-2	-	0.8900	89.00%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.8857	88.57%
Subcellular localzation	Mitochondria	0.7376	73.76%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8548	85.48%
OATP1B3 inhibitior	+	0.8994	89.94%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	+	0.8797	87.97%
P-glycoprotein inhibitior	+	0.7419	74.19%
P-glycoprotein substrate	+	0.7098	70.98%
CYP3A4 substrate	+	0.7407	74.07%
CYP2C9 substrate	-	0.7907	79.07%
CYP2D6 substrate	-	0.8441	84.41%
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	+	0.7489	74.89%
CYP inhibitory promiscuity	-	0.9302	93.02%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5116	51.16%
Eye corrosion	-	0.9898	98.98%
Eye irritation	-	0.9040	90.40%
Skin irritation	+	0.4929	49.29%
Skin corrosion	-	0.9426	94.26%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8378	83.78%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.8875	88.75%
skin sensitisation	-	0.9214	92.14%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.8946	89.46%
Acute Oral Toxicity (c)	I	0.5904	59.04%
Estrogen receptor binding	+	0.8474	84.74%
Androgen receptor binding	+	0.7593	75.93%
Thyroid receptor binding	+	0.5653	56.53%
Glucocorticoid receptor binding	+	0.7073	70.73%
Aromatase binding	+	0.6788	67.88%
PPAR gamma	+	0.8051	80.51%
Honey bee toxicity	-	0.6139	61.39%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
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	98.51%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.14%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	98.03%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.73%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.98%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	93.10%	94.75%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.90%	93.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.41%	100.00%
CHEMBL2581	P07339	Cathepsin D	90.01%	98.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.00%	95.89%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	89.42%	89.05%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.09%	94.45%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.74%	96.61%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.36%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.23%	86.33%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	85.90%	94.23%
CHEMBL2996	Q05655	Protein kinase C delta	85.08%	97.79%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.69%	89.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	83.29%	91.71%
CHEMBL2094135	Q96BI3	Gamma-secretase	82.90%	98.05%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	82.76%	94.08%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	82.44%	98.46%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.18%	100.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	81.89%	90.08%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.81%	95.56%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.27%	92.86%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.65%	97.50%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.65%	100.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.47%	95.71%

Plants that contains it

• Paris polyphylla

Cross-Links

• PubChem: 70693124
• NPASS: NPC254255
• ChEMBL: CHEMBL2071192