8a-[3-[4-[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-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-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

Details

• Internal ID: da3680db-8c9a-4aed-82e7-6f0ed8ec3d47
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: 8a-[3-[4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-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-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
• InChI: InChI=1S/C63H100O32/c1-24-43(90-49-40(76)34(70)28(68)20-84-49)44(91-54-47(79)63(83,22-66)23-86-54)42(78)51(87-24)92-45-35(71)29(69)21-85-52(45)95-56(82)62-14-12-57(2,3)16-26(62)25-8-9-32-58(4)17-27(67)48(61(7,55(80)81)33(58)10-11-60(32,6)59(25,5)13-15-62)94-53-46(39(75)37(73)31(19-65)89-53)93-50-41(77)38(74)36(72)30(18-64)88-50/h8,24,26-54,64-79,83H,9-23H2,1-7H3,(H,80,81)
• InChI Key: BSEMTQBERVQEKL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₃H₁₀₀O₃₂
• Molecular Weight: 1369.40 g/mol
• Exact Mass: 1368.6197710 g/mol
• Topological Polar Surface Area (TPSA): 509.00 Ų
• XlogP: -3.60
• Atomic LogP (AlogP): -5.40
• H-Bond Acceptor: 31
• H-Bond Donor: 18
• Rotatable Bonds: 16

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8427	84.27%
Caco-2	-	0.8664	86.64%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.8286	82.86%
Subcellular localzation	Mitochondria	0.8733	87.33%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7922	79.22%
OATP1B3 inhibitior	+	0.8381	83.81%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	+	0.9410	94.10%
P-glycoprotein inhibitior	+	0.7441	74.41%
P-glycoprotein substrate	+	0.6140	61.40%
CYP3A4 substrate	+	0.7377	73.77%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8811	88.11%
CYP3A4 inhibition	-	0.8187	81.87%
CYP2C9 inhibition	-	0.8372	83.72%
CYP2C19 inhibition	-	0.9259	92.59%
CYP2D6 inhibition	-	0.9408	94.08%
CYP1A2 inhibition	-	0.9133	91.33%
CYP2C8 inhibition	+	0.7777	77.77%
CYP inhibitory promiscuity	-	0.9476	94.76%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.4689	46.89%
Eye corrosion	-	0.9891	98.91%
Eye irritation	-	0.8974	89.74%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9368	93.68%
Ames mutagenesis	-	0.6570	65.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.7782	77.82%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	-	0.7875	78.75%
skin sensitisation	-	0.9098	90.98%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.6515	65.15%
Acute Oral Toxicity (c)	III	0.6742	67.42%
Estrogen receptor binding	+	0.6917	69.17%
Androgen receptor binding	+	0.7587	75.87%
Thyroid receptor binding	+	0.6810	68.10%
Glucocorticoid receptor binding	+	0.7970	79.70%
Aromatase binding	+	0.6769	67.69%
PPAR gamma	+	0.8209	82.09%
Honey bee toxicity	-	0.6665	66.65%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5850	58.50%
Fish aquatic toxicity	+	0.9692	96.92%

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	99.20%	91.11%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	97.94%	95.17%
CHEMBL3714130	P46095	G-protein coupled receptor 6	97.16%	97.36%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.19%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.87%	97.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	91.68%	96.77%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.14%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.01%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	89.95%	90.17%
CHEMBL4302	P08183	P-glycoprotein 1	89.59%	92.98%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.95%	94.45%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.85%	95.50%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.94%	86.92%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.72%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	86.48%	95.93%
CHEMBL340	P08684	Cytochrome P450 3A4	86.37%	91.19%
CHEMBL2581	P07339	Cathepsin D	85.69%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.21%	99.23%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.45%	91.07%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.74%	89.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.51%	91.24%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.07%	94.33%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.72%	93.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.25%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.93%	92.94%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	80.60%	83.57%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.18%	96.90%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.14%	94.00%

Plants that contains it

• Muraltia ononidifolia

Cross-Links

• PubChem: 163011617
• LOTUS: LTS0222540
• wikiData: Q104945206