3-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

Details

• Internal ID: 4a17b833-9f1e-4f1f-be75-ffc4cef2937d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
• InChI: InChI=1S/C48H76O21/c1-43(2)11-13-48(42(63)69-39-35(60)32(57)29(54)24(18-50)65-39)14-12-45(4)20(21(48)15-43)7-8-26-44(3)16-22(52)37(47(6,41(61)62)27(44)9-10-46(26,45)5)68-40-36(33(58)30(55)25(19-51)66-40)67-38-34(59)31(56)28(53)23(17-49)64-38/h7,21-40,49-60H,8-19H2,1-6H3,(H,61,62)
• InChI Key: ACKWLJAZBNWJMM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₇₆O₂₁
• Molecular Weight: 989.10 g/mol
• Exact Mass: 988.48790943 g/mol
• Topological Polar Surface Area (TPSA): 353.00 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): -1.82
• H-Bond Acceptor: 20
• H-Bond Donor: 13
• Rotatable Bonds: 10

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	-	0.8862	88.62%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.8286	82.86%
Subcellular localzation	Mitochondria	0.8703	87.03%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8052	80.52%
OATP1B3 inhibitior	-	0.4610	46.10%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5026	50.26%
BSEP inhibitior	+	0.7169	71.69%
P-glycoprotein inhibitior	+	0.7479	74.79%
P-glycoprotein substrate	-	0.7487	74.87%
CYP3A4 substrate	+	0.6986	69.86%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8776	87.76%
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	+	0.6360	63.60%
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	-	0.9035	90.35%
Skin irritation	-	0.5876	58.76%
Skin corrosion	-	0.9441	94.41%
Ames mutagenesis	-	0.9500	95.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7334	73.34%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	-	0.8875	88.75%
skin sensitisation	-	0.9013	90.13%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	-	0.6136	61.36%
Acute Oral Toxicity (c)	III	0.8023	80.23%
Estrogen receptor binding	+	0.8131	81.31%
Androgen receptor binding	+	0.7486	74.86%
Thyroid receptor binding	-	0.5608	56.08%
Glucocorticoid receptor binding	+	0.7346	73.46%
Aromatase binding	+	0.6123	61.23%
PPAR gamma	+	0.8024	80.24%
Honey bee toxicity	-	0.7465	74.65%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6250	62.50%
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	99.09%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.97%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.73%	94.45%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	94.38%	95.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.91%	97.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	89.77%	97.36%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.30%	95.56%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.29%	95.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.69%	96.77%
CHEMBL5255	O00206	Toll-like receptor 4	84.52%	92.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.37%	93.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.82%	96.61%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.40%	95.89%
CHEMBL2581	P07339	Cathepsin D	83.02%	98.95%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.14%	96.21%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.76%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	80.07%	91.19%

Plants that contains it

• Medicago hybrida

Cross-Links

• PubChem: 162976824
• LOTUS: LTS0195645
• wikiData: Q104909153