Floratheasaponin D

Details

• Internal ID: 6b6b7cba-6a3c-4400-a599-73cc2de05178
• 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,8R,8aR,9R,10R,12aS,14aR,14bR)-9-acetyloxy-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-[(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,4R,5R,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(CC2O)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
• SMILES (Isomeric): C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=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@@H]2CC1(C)C)C)O)CO)OC(=O)C
• InChI: InChI=1S/C60H94O26/c1-12-24(2)50(76)86-47-48(79-26(4)63)60(23-62)28(19-55(47,5)6)27-13-14-32-57(9)17-16-34(56(7,8)31(57)15-18-58(32,10)59(27,11)20-33(60)65)81-54-46(85-52-41(72)39(70)37(68)30(21-61)80-52)43(42(73)44(83-54)49(74)75)82-53-45(36(67)29(64)22-77-53)84-51-40(71)38(69)35(66)25(3)78-51/h12-13,25,28-48,51-54,61-62,64-73H,14-23H2,1-11H3,(H,74,75)/b24-12-/t25-,28-,29-,30+,31-,32+,33+,34-,35-,36-,37-,38+,39-,40+,41+,42-,43-,44-,45+,46+,47-,48-,51-,52-,53-,54+,57-,58+,59+,60-/m0/s1
• InChI Key: QECHAIXWDZISOO-OVSDRWHZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₀H₉₄O₂₆
• Molecular Weight: 1231.40 g/mol
• Exact Mass: 1230.60333310 g/mol
• Topological Polar Surface Area (TPSA): 407.00 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): -0.80
• H-Bond Acceptor: 25
• H-Bond Donor: 13
• Rotatable Bonds: 14

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	-	0.8662	86.62%
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	+	0.7208	72.08%
OATP1B3 inhibitior	-	0.4610	46.10%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5026	50.26%
BSEP inhibitior	+	0.9670	96.70%
P-glycoprotein inhibitior	+	0.7453	74.53%
P-glycoprotein substrate	+	0.5982	59.82%
CYP3A4 substrate	+	0.7486	74.86%
CYP2C9 substrate	-	0.7978	79.78%
CYP2D6 substrate	-	0.8976	89.76%
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	+	0.8006	80.06%
CYP inhibitory promiscuity	-	0.9733	97.33%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6024	60.24%
Eye corrosion	-	0.9896	98.96%
Eye irritation	-	0.8979	89.79%
Skin irritation	-	0.5876	58.76%
Skin corrosion	-	0.9441	94.41%
Ames mutagenesis	-	0.7178	71.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.7579	75.79%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	-	0.8625	86.25%
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	-	0.8137	81.37%
Acute Oral Toxicity (c)	III	0.8023	80.23%
Estrogen receptor binding	+	0.7316	73.16%
Androgen receptor binding	+	0.7512	75.12%
Thyroid receptor binding	+	0.6587	65.87%
Glucocorticoid receptor binding	+	0.8080	80.80%
Aromatase binding	+	0.6626	66.26%
PPAR gamma	+	0.8229	82.29%
Honey bee toxicity	-	0.6168	61.68%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
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	98.87%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.81%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	95.46%	90.17%
CHEMBL3714130	P46095	G-protein coupled receptor 6	92.59%	97.36%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.29%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.15%	86.33%
CHEMBL2581	P07339	Cathepsin D	91.61%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	91.04%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.24%	95.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	87.05%	93.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	86.59%	91.24%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.05%	99.17%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.05%	91.07%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	85.43%	89.67%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	85.34%	89.44%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.37%	94.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.83%	89.00%
CHEMBL5028	O14672	ADAM10	83.44%	97.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.32%	95.89%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	83.06%	91.65%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.88%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.77%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.44%	97.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.31%	95.50%
CHEMBL5255	O00206	Toll-like receptor 4	80.15%	92.50%

Plants that contains it

• Camellia sinensis

Cross-Links

• PubChem: 16655472
• LOTUS: LTS0047641
• wikiData: Q105219115