Floratheasaponin E

Details

• Internal ID: 283a4e4f-8caf-46c6-8104-f331e316c22e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis[[(Z)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
• SMILES (Canonical): CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(C(C2O)O)C)C)(C)C)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)C)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)CO)OC(=O)C(=CC)C
• SMILES (Isomeric): C/C=C(/C)\C(=O)O[C@H]1[C@@H](C(C[C@@H]2[C@]1([C@@H]([C@@H]([C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@@H](O8)C)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)C)C)C)O)O)CO)(C)C)OC(=O)/C(=C\C)/C
• InChI: InChI=1S/C63H98O27/c1-13-25(3)52(79)89-49-50(90-53(80)26(4)14-2)63(24-65)29(21-58(49,6)7)28-15-16-33-60(10)19-18-34(59(8,9)32(60)17-20-61(33,11)62(28,12)47(75)48(63)76)84-57-46(88-55-41(73)39(71)37(69)31(22-64)83-55)43(42(74)44(86-57)51(77)78)85-56-45(36(68)30(66)23-81-56)87-54-40(72)38(70)35(67)27(5)82-54/h13-15,27,29-50,54-57,64-76H,16-24H2,1-12H3,(H,77,78)/b25-13-,26-14-/t27-,29-,30-,31+,32-,33+,34-,35+,36-,37-,38-,39-,40+,41+,42-,43-,44-,45+,46+,47-,48+,49-,50-,54-,55-,56-,57+,60-,61+,62-,63-/m0/s1
• InChI Key: DEKODVOGMCTSPQ-ALUWOUSOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₃H₉₈O₂₇
• Molecular Weight: 1287.40 g/mol
• Exact Mass: 1286.62954785 g/mol
• Topological Polar Surface Area (TPSA): 427.00 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): -0.89
• H-Bond Acceptor: 26
• H-Bond Donor: 14
• Rotatable Bonds: 15

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7601	76.01%
Caco-2	-	0.8629	86.29%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.8703	87.03%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7517	75.17%
OATP1B3 inhibitior	-	0.4610	46.10%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5026	50.26%
BSEP inhibitior	+	0.9650	96.50%
P-glycoprotein inhibitior	+	0.7438	74.38%
P-glycoprotein substrate	+	0.6024	60.24%
CYP3A4 substrate	+	0.7465	74.65%
CYP2C9 substrate	-	0.8018	80.18%
CYP2D6 substrate	-	0.8966	89.66%
CYP3A4 inhibition	-	0.8310	83.10%
CYP2C9 inhibition	-	0.8704	87.04%
CYP2C19 inhibition	-	0.9216	92.16%
CYP2D6 inhibition	-	0.9491	94.91%
CYP1A2 inhibition	-	0.9009	90.09%
CYP2C8 inhibition	+	0.7777	77.77%
CYP inhibitory promiscuity	-	0.9733	97.33%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6024	60.24%
Eye corrosion	-	0.9896	98.96%
Eye irritation	-	0.8971	89.71%
Skin irritation	-	0.5876	58.76%
Skin corrosion	-	0.9441	94.41%
Ames mutagenesis	-	0.6978	69.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.7451	74.51%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	-	0.8584	85.84%
skin sensitisation	-	0.9013	90.13%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	-	0.8822	88.22%
Acute Oral Toxicity (c)	III	0.8023	80.23%
Estrogen receptor binding	+	0.6693	66.93%
Androgen receptor binding	+	0.7578	75.78%
Thyroid receptor binding	+	0.6930	69.30%
Glucocorticoid receptor binding	+	0.8112	81.12%
Aromatase binding	+	0.6918	69.18%
PPAR gamma	+	0.8162	81.62%
Honey bee toxicity	-	0.6416	64.16%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9585	95.85%

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	99.21%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	96.43%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.82%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.73%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.43%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.44%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.49%	94.45%
CHEMBL3714130	P46095	G-protein coupled receptor 6	89.23%	97.36%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	88.46%	91.07%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	87.56%	91.24%
CHEMBL226	P30542	Adenosine A1 receptor	85.52%	95.93%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.61%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.41%	89.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.22%	94.33%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.98%	93.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.53%	95.89%
CHEMBL5028	O14672	ADAM10	83.06%	97.50%
CHEMBL4208	P20618	Proteasome component C5	82.49%	90.00%
CHEMBL1937	Q92769	Histone deacetylase 2	82.31%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.12%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.45%	100.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.40%	96.21%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.32%	95.50%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.18%	95.50%

Plants that contains it

• Camellia sinensis

Cross-Links

• PubChem: 157009831
• LOTUS: LTS0247615
• wikiData: Q104977298