[4-Acetyloxy-10-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-5,6-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] 2-methylbutanoate

Details

• Internal ID: 5d88f80e-5b32-41e4-a35b-1065792431a6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [4-acetyloxy-10-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-5,6-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] 2-methylbutanoate
• InChI: InChI=1S/C54H88O22/c1-11-23(2)45(68)76-43-44(71-24(3)57)54(22-56)26(18-49(43,4)5)25-12-13-31-51(8)16-15-32(50(6,7)30(51)14-17-52(31,9)53(25,10)41(66)42(54)67)74-48-40(75-47-39(65)36(62)34(60)28(19-55)72-47)37(63)35(61)29(73-48)21-70-46-38(64)33(59)27(58)20-69-46/h12,23,26-44,46-48,55-56,58-67H,11,13-22H2,1-10H3
• InChI Key: OLUCQFXKQIILSV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₈₈O₂₂
• Molecular Weight: 1089.30 g/mol
• Exact Mass: 1088.57672443 g/mol
• Topological Polar Surface Area (TPSA): 351.00 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): -0.70
• H-Bond Acceptor: 22
• H-Bond Donor: 12
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8539	85.39%
Caco-2	-	0.8761	87.61%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.8286	82.86%
Subcellular localzation	Mitochondria	0.8575	85.75%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7802	78.02%
OATP1B3 inhibitior	-	0.3799	37.99%
MATE1 inhibitior	-	0.9812	98.12%
OCT2 inhibitior	-	0.6026	60.26%
BSEP inhibitior	+	0.9371	93.71%
P-glycoprotein inhibitior	+	0.7485	74.85%
P-glycoprotein substrate	+	0.6110	61.10%
CYP3A4 substrate	+	0.7462	74.62%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8827	88.27%
CYP3A4 inhibition	-	0.6349	63.49%
CYP2C9 inhibition	-	0.8494	84.94%
CYP2C19 inhibition	-	0.8968	89.68%
CYP2D6 inhibition	-	0.9384	93.84%
CYP1A2 inhibition	-	0.9102	91.02%
CYP2C8 inhibition	+	0.7546	75.46%
CYP inhibitory promiscuity	-	0.9556	95.56%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5892	58.92%
Eye corrosion	-	0.9894	98.94%
Eye irritation	-	0.9000	90.00%
Skin irritation	-	0.5592	55.92%
Skin corrosion	-	0.9422	94.22%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7665	76.65%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	-	0.7993	79.93%
skin sensitisation	-	0.9039	90.39%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	-	0.8662	86.62%
Acute Oral Toxicity (c)	III	0.7630	76.30%
Estrogen receptor binding	+	0.7852	78.52%
Androgen receptor binding	+	0.7516	75.16%
Thyroid receptor binding	+	0.5757	57.57%
Glucocorticoid receptor binding	+	0.7801	78.01%
Aromatase binding	+	0.6590	65.90%
PPAR gamma	+	0.8098	80.98%
Honey bee toxicity	-	0.6600	66.00%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5450	54.50%
Fish aquatic toxicity	+	0.9719	97.19%

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	99.18%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.15%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.50%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.48%	94.45%
CHEMBL2581	P07339	Cathepsin D	96.07%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	95.95%	96.77%
CHEMBL218	P21554	Cannabinoid CB1 receptor	94.74%	96.61%
CHEMBL226	P30542	Adenosine A1 receptor	94.16%	95.93%
CHEMBL221	P23219	Cyclooxygenase-1	92.49%	90.17%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	91.42%	96.21%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.25%	97.09%
CHEMBL2996	Q05655	Protein kinase C delta	89.17%	97.79%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	88.59%	94.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.76%	92.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.19%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.05%	95.50%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	85.52%	95.71%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	85.49%	96.90%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.79%	95.56%
CHEMBL5028	O14672	ADAM10	84.69%	97.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.51%	97.14%
CHEMBL5255	O00206	Toll-like receptor 4	84.42%	92.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.17%	100.00%
CHEMBL299	P17252	Protein kinase C alpha	83.03%	98.03%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	82.64%	82.50%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.27%	97.29%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.81%	93.56%
CHEMBL5957	P21589	5'-nucleotidase	81.38%	97.78%
CHEMBL4208	P20618	Proteasome component C5	80.82%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.80%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.24%	95.50%

Plants that contains it

• Hydrocotyle ranunculoides

Cross-Links

• PubChem: 163025416
• LOTUS: LTS0094502
• wikiData: Q105194129