Greditsioside Q

Details

• Internal ID: 5c3ba0b1-4b4d-40b4-baee-7dc44e37f36c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-[[(2E,6S)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxymethyl]oxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2OC(=O)C34CCC(CC3C5=CCC6C7(CCC(C(C7CCC6(C5(CC4O)C)C)(C)C)OC8C(C(C(C(O8)COC9C(C(C(CO9)O)O)OC1C(C(C(CO1)O)O)O)O)O)O)C)(C)C)COC(=O)C(=CCCC(C)(C=C)O)CO)O)O)O)O)OC1C(C(C(CO1)O)OC1C(C(C(CO1)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]2OC(=O)[C@]34CCC(C[C@H]3C5=CC[C@@H]6[C@]7(CC[C@@H](C([C@@H]7CC[C@]6([C@@]5(C[C@H]4O)C)C)(C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O)C)(C)C)COC(=O)/C(=C/CC[C@@](C)(C=C)O)/CO)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O
• InChI: InChI=1S/C78H124O37/c1-11-74(7,100)18-12-13-33(25-79)63(98)101-30-40-50(89)52(91)62(114-67-57(96)53(92)59(32(2)107-67)111-66-58(97)60(39(83)29-104-66)112-64-54(93)46(85)36(80)26-102-64)70(109-40)115-71(99)78-22-21-72(3,4)23-35(78)34-14-15-43-75(8)19-17-45(73(5,6)42(75)16-20-76(43,9)77(34,10)24-44(78)84)110-68-56(95)51(90)49(88)41(108-68)31-106-69-61(48(87)38(82)28-105-69)113-65-55(94)47(86)37(81)27-103-65/h11,13-14,32,35-62,64-70,79-97,100H,1,12,15-31H2,2-10H3/b33-13+/t32-,35-,36+,37+,38-,39+,40+,41+,42-,43+,44+,45-,46-,47-,48-,49+,50+,51-,52-,53-,54+,55+,56+,57+,58+,59-,60-,61+,62+,64-,65-,66-,67-,68-,69-,70-,74+,75-,76+,77+,78+/m0/s1
• InChI Key: NRPDOXMRXGZXFL-QLBFHHPPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇₈H₁₂₄O₃₇
• Molecular Weight: 1653.80 g/mol
• Exact Mass: 1652.7821449 g/mol
• Topological Polar Surface Area (TPSA): 577.00 Ų
• XlogP: -3.90
• Atomic LogP (AlogP): -4.82
• H-Bond Acceptor: 37
• H-Bond Donor: 20
• Rotatable Bonds: 23

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7412	74.12%
Caco-2	-	0.8584	85.84%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.8514	85.14%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	-	0.3335	33.35%
OATP1B3 inhibitior	-	0.4149	41.49%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.5276	52.76%
BSEP inhibitior	+	0.9642	96.42%
P-glycoprotein inhibitior	+	0.7425	74.25%
P-glycoprotein substrate	+	0.7175	71.75%
CYP3A4 substrate	+	0.7594	75.94%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8807	88.07%
CYP3A4 inhibition	-	0.7385	73.85%
CYP2C9 inhibition	-	0.8388	83.88%
CYP2C19 inhibition	-	0.8911	89.11%
CYP2D6 inhibition	-	0.9464	94.64%
CYP1A2 inhibition	-	0.8860	88.60%
CYP2C8 inhibition	+	0.8313	83.13%
CYP inhibitory promiscuity	-	0.9736	97.36%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6233	62.33%
Eye corrosion	-	0.9881	98.81%
Eye irritation	-	0.8960	89.60%
Skin irritation	-	0.5687	56.87%
Skin corrosion	-	0.9385	93.85%
Ames mutagenesis	-	0.6470	64.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.7506	75.06%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	-	0.7000	70.00%
skin sensitisation	-	0.8870	88.70%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.9590	95.90%
Acute Oral Toxicity (c)	III	0.8004	80.04%
Estrogen receptor binding	+	0.5809	58.09%
Androgen receptor binding	+	0.7568	75.68%
Thyroid receptor binding	+	0.7481	74.81%
Glucocorticoid receptor binding	+	0.8154	81.54%
Aromatase binding	+	0.7239	72.39%
PPAR gamma	+	0.8212	82.12%
Honey bee toxicity	-	0.6159	61.59%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9787	97.87%

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	98.61%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.99%	97.25%
CHEMBL3714130	P46095	G-protein coupled receptor 6	96.01%	97.36%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.58%	86.33%
CHEMBL1937	Q92769	Histone deacetylase 2	94.31%	94.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.83%	89.00%
CHEMBL2179	P04062	Beta-glucocerebrosidase	92.74%	85.31%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.54%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.57%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	90.89%	94.73%
CHEMBL5028	O14672	ADAM10	90.64%	97.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.72%	95.56%
CHEMBL325	Q13547	Histone deacetylase 1	88.62%	95.92%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.68%	100.00%
CHEMBL1871	P10275	Androgen Receptor	87.29%	96.43%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.34%	91.07%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	86.03%	96.90%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.46%	96.77%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.88%	95.89%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.75%	96.61%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	83.27%	95.17%
CHEMBL5255	O00206	Toll-like receptor 4	82.80%	92.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.59%	99.17%
CHEMBL226	P30542	Adenosine A1 receptor	82.40%	95.93%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.30%	96.47%
CHEMBL233	P35372	Mu opioid receptor	82.07%	97.93%
CHEMBL2581	P07339	Cathepsin D	81.96%	98.95%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.46%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.45%	92.94%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.30%	95.50%

Plants that contains it

• Gleditsia sinensis

Cross-Links

• PubChem: 100973272
• NPASS: NPC176227