Saponin PE

Details

• Internal ID: f4210b53-5ee6-4cdb-9672-b1aac0689d01
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• SMILES (Canonical): CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C2C1)C)C(=O)O)C
• SMILES (Isomeric): C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
• InChI: InChI=1S/C41H66O12/c1-36(2)14-16-41(35(48)49)17-15-39(6)21(22(41)18-36)8-9-26-38(5)12-11-27(37(3,4)25(38)10-13-40(26,39)7)52-34-32(28(44)23(43)20-50-34)53-33-31(47)30(46)29(45)24(19-42)51-33/h8,22-34,42-47H,9-20H2,1-7H3,(H,48,49)/t22-,23-,24+,25-,26+,27-,28-,29+,30-,31+,32+,33-,34-,38-,39+,40+,41-/m0/s1
• InChI Key: GXWUEMSASMVWKO-LFGJQLCQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₆₆O₁₂
• Molecular Weight: 751.00 g/mol
• Exact Mass: 750.45542754 g/mol
• Topological Polar Surface Area (TPSA): 196.00 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 3.52
• H-Bond Acceptor: 11
• H-Bond Donor: 7
• Rotatable Bonds: 6

Synonyms

• Fatsiaside C
• 60213-69-6
• CHEMBL540220
• AKOS040758228
• HY-107241
• CS-0027746
• Oleanolic acid-3-O-beta-D-glucopyranosyl (1 inverted exclamation marku2)-alpha-L-arabinopyranoside

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7891	78.91%
Caco-2	-	0.8756	87.56%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.8567	85.67%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	-	0.3472	34.72%
OATP1B3 inhibitior	-	0.5700	57.00%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6276	62.76%
BSEP inhibitior	-	0.6328	63.28%
P-glycoprotein inhibitior	+	0.7535	75.35%
P-glycoprotein substrate	-	0.8350	83.50%
CYP3A4 substrate	+	0.7175	71.75%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8798	87.98%
CYP3A4 inhibition	-	0.9300	93.00%
CYP2C9 inhibition	-	0.8838	88.38%
CYP2C19 inhibition	-	0.9101	91.01%
CYP2D6 inhibition	-	0.9422	94.22%
CYP1A2 inhibition	-	0.8933	89.33%
CYP2C8 inhibition	+	0.6340	63.40%
CYP inhibitory promiscuity	-	0.9668	96.68%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6254	62.54%
Eye corrosion	-	0.9900	99.00%
Eye irritation	-	0.9152	91.52%
Skin irritation	-	0.6103	61.03%
Skin corrosion	-	0.9480	94.80%
Ames mutagenesis	-	0.7170	71.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.3668	36.68%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.9875	98.75%
skin sensitisation	-	0.8917	89.17%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	-	0.8393	83.93%
Acute Oral Toxicity (c)	III	0.7945	79.45%
Estrogen receptor binding	+	0.7161	71.61%
Androgen receptor binding	+	0.7158	71.58%
Thyroid receptor binding	-	0.6313	63.13%
Glucocorticoid receptor binding	+	0.6075	60.75%
Aromatase binding	+	0.6384	63.84%
PPAR gamma	+	0.6900	69.00%
Honey bee toxicity	-	0.7182	71.82%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6205	62.05%
Fish aquatic toxicity	+	0.9411	94.11%

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	96.62%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.01%	96.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	94.88%	95.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.96%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.11%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.31%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.75%	96.77%
CHEMBL2581	P07339	Cathepsin D	86.68%	98.95%
CHEMBL3714130	P46095	G-protein coupled receptor 6	85.33%	97.36%
CHEMBL5028	O14672	ADAM10	82.87%	97.50%
CHEMBL5255	O00206	Toll-like receptor 4	82.85%	92.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.59%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.28%	95.89%
CHEMBL221	P23219	Cyclooxygenase-1	81.20%	90.17%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.89%	96.21%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.34%	99.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.18%	100.00%

Plants that contains it

• Acacia aulacocarpa
• Akebia trifoliata
• Anemonastrum flaccidum
• Ardisia neriifolia
• Aspidosperma subincanum
• Caulophyllum thalictroides
• Clematis tangutica
• Cryptocarya aschersoniana
• Cussonia paniculata
• Eupatorium argentinum
• Fatsia japonica
• Garcinia madruno
• Guatteria ucayalina
• Juniperus brevifolia
• Lonicera japonica
• Peritassa compta
• Psiadia dentata

Cross-Links

• PubChem: 13878145
• NPASS: NPC127056
• LOTUS: LTS0240910
• wikiData: Q104400114