Platycodin J

Details

• Internal ID: d6609cae-b800-4525-bba2-3e2638382646
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(2S,3R,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-2,8-dihydroxy-4,4-bis(hydroxymethyl)-6a,6b,11,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4O)C)(CCC7C6(CC(C(C7(CO)CO)OC8C(C(C(C(O8)C(=O)O)O)O)O)O)C)C)(C)C)O)O)O)O)OC9C(C(C(CO9)O)OC1C(C(CO1)(CO)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](CO[C@H]2OC(=O)[C@]34CCC(C[C@H]3C5=CC[C@H]6[C@]([C@@]5(C[C@H]4O)C)(CC[C@@H]7[C@@]6(C[C@@H]([C@@H](C7(CO)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O)O)O)O)C)C)(C)C)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O[C@H]1[C@@H]([C@](CO1)(CO)O)O)O
• InChI: InChI=1S/C57H90O29/c1-22-38(81-45-37(71)39(27(63)17-77-45)82-49-42(72)56(76,20-60)21-79-49)34(68)36(70)46(80-22)84-41-31(65)26(62)16-78-48(41)86-50(75)57-12-11-51(2,3)13-24(57)23-7-8-28-52(4)14-25(61)43(85-47-35(69)32(66)33(67)40(83-47)44(73)74)55(18-58,19-59)29(52)9-10-53(28,5)54(23,6)15-30(57)64/h7,22,24-43,45-49,58-72,76H,8-21H2,1-6H3,(H,73,74)/t22-,24-,25-,26-,27+,28+,29+,30+,31-,32-,33-,34-,35+,36+,37+,38-,39-,40-,41+,42-,43-,45-,46-,47-,48-,49-,52+,53+,54+,56+,57+/m0/s1
• InChI Key: ZTXJHTTXLMNIRP-VQTRYSKISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₇H₉₀O₂₉
• Molecular Weight: 1239.30 g/mol
• Exact Mass: 1238.55677683 g/mol
• Topological Polar Surface Area (TPSA): 470.00 Ų
• XlogP: -3.50
• Atomic LogP (AlogP): -5.29
• H-Bond Acceptor: 28
• H-Bond Donor: 17
• Rotatable Bonds: 14

Synonyms

• 1325614-80-9
• FS-8467

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8427	84.27%
Caco-2	-	0.8701	87.01%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.8733	87.33%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7327	73.27%
OATP1B3 inhibitior	+	0.8381	83.81%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	+	0.9451	94.51%
P-glycoprotein inhibitior	+	0.7436	74.36%
P-glycoprotein substrate	+	0.6647	66.47%
CYP3A4 substrate	+	0.7378	73.78%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8811	88.11%
CYP3A4 inhibition	-	0.8187	81.87%
CYP2C9 inhibition	-	0.8372	83.72%
CYP2C19 inhibition	-	0.9259	92.59%
CYP2D6 inhibition	-	0.9408	94.08%
CYP1A2 inhibition	-	0.9133	91.33%
CYP2C8 inhibition	+	0.8087	80.87%
CYP inhibitory promiscuity	-	0.9476	94.76%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.4689	46.89%
Eye corrosion	-	0.9891	98.91%
Eye irritation	-	0.8982	89.82%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9368	93.68%
Ames mutagenesis	-	0.5970	59.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.7848	78.48%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	-	0.7069	70.69%
skin sensitisation	-	0.9098	90.98%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.7313	73.13%
Acute Oral Toxicity (c)	III	0.6742	67.42%
Estrogen receptor binding	+	0.7630	76.30%
Androgen receptor binding	+	0.7569	75.69%
Thyroid receptor binding	+	0.6467	64.67%
Glucocorticoid receptor binding	+	0.7931	79.31%
Aromatase binding	+	0.6650	66.50%
PPAR gamma	+	0.8268	82.68%
Honey bee toxicity	-	0.6851	68.51%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9692	96.92%

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	98.23%	91.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	96.26%	97.36%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.18%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.01%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.61%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.42%	96.77%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	88.42%	91.07%
CHEMBL226	P30542	Adenosine A1 receptor	87.87%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.22%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	86.96%	91.19%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.90%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.60%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	86.45%	90.17%
CHEMBL4302	P08183	P-glycoprotein 1	86.20%	92.98%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	86.15%	87.67%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.89%	89.00%
CHEMBL2581	P07339	Cathepsin D	85.12%	98.95%
CHEMBL5028	O14672	ADAM10	84.76%	97.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.69%	94.33%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	84.21%	89.44%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.95%	99.23%
CHEMBL1937	Q92769	Histone deacetylase 2	83.86%	94.75%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	83.45%	95.17%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.83%	86.92%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.53%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.28%	95.89%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.39%	93.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.93%	95.89%

Plants that contains it

• Platycodon grandiflorus

Cross-Links

• PubChem: 102052427
• LOTUS: LTS0257768
• wikiData: Q105383327