2-[[14-Hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,11,12,16-pentamethyl-6-[(3,4,5-trihydroxyoxan-2-yl)methoxy]-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 63633154-14f7-48a7-a4a9-a569e850ffed
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: 2-[[14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,11,12,16-pentamethyl-6-[(3,4,5-trihydroxyoxan-2-yl)methoxy]-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1(C(CCC23C1C(CC4(C2(C3)CCC5(C4(CC(C5C6(CCC(O6)C(C)(C)O)C)O)C)C)C)OCC7C(C(C(C(O7)CO)O)O)O)OCC8C(C(C(CO8)O)O)O)C
• SMILES (Isomeric): CC1(C(CCC23C1C(CC4(C2(C3)CCC5(C4(CC(C5C6(CCC(O6)C(C)(C)O)C)O)C)C)C)OCC7C(C(C(C(O7)CO)O)O)O)OCC8C(C(C(CO8)O)O)O)C
• InChI: InChI=1S/C44H74O14/c1-37(2)28(56-19-26-32(50)30(48)23(47)18-54-26)10-12-43-21-44(43)14-13-39(5)35(40(6)11-9-29(58-40)38(3,4)53)22(46)15-41(39,7)42(44,8)16-24(36(37)43)55-20-27-33(51)34(52)31(49)25(17-45)57-27/h22-36,45-53H,9-21H2,1-8H3
• InChI Key: JANVOMCWWGNAIZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₇₄O₁₄
• Molecular Weight: 827.00 g/mol
• Exact Mass: 826.50785703 g/mol
• Topological Polar Surface Area (TPSA): 228.00 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 1.20
• H-Bond Acceptor: 14
• H-Bond Donor: 9
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7807	78.07%
Caco-2	-	0.8668	86.68%
Blood Brain Barrier	-	0.5365	53.65%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6503	65.03%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8359	83.59%
OATP1B3 inhibitior	+	0.9525	95.25%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.8650	86.50%
P-glycoprotein inhibitior	+	0.7702	77.02%
P-glycoprotein substrate	+	0.5681	56.81%
CYP3A4 substrate	+	0.7265	72.65%
CYP2C9 substrate	-	0.7979	79.79%
CYP2D6 substrate	-	0.7723	77.23%
CYP3A4 inhibition	-	0.8728	87.28%
CYP2C9 inhibition	-	0.7942	79.42%
CYP2C19 inhibition	-	0.8268	82.68%
CYP2D6 inhibition	-	0.9369	93.69%
CYP1A2 inhibition	-	0.8847	88.47%
CYP2C8 inhibition	+	0.7025	70.25%
CYP inhibitory promiscuity	-	0.9353	93.53%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6551	65.51%
Eye corrosion	-	0.9879	98.79%
Eye irritation	-	0.9041	90.41%
Skin irritation	-	0.7281	72.81%
Skin corrosion	-	0.9429	94.29%
Ames mutagenesis	-	0.5924	59.24%
Human Ether-a-go-go-Related Gene inhibition	+	0.7019	70.19%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	-	0.5621	56.21%
skin sensitisation	-	0.8921	89.21%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	-	0.8249	82.49%
Acute Oral Toxicity (c)	I	0.5852	58.52%
Estrogen receptor binding	+	0.6164	61.64%
Androgen receptor binding	+	0.7583	75.83%
Thyroid receptor binding	-	0.5731	57.31%
Glucocorticoid receptor binding	+	0.6356	63.56%
Aromatase binding	+	0.6472	64.72%
PPAR gamma	+	0.7128	71.28%
Honey bee toxicity	-	0.6944	69.44%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.7821	78.21%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.97%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.83%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.76%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	97.01%	95.93%
CHEMBL220	P22303	Acetylcholinesterase	95.56%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.69%	97.09%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	93.59%	96.21%
CHEMBL204	P00734	Thrombin	90.62%	96.01%
CHEMBL2243	O00519	Anandamide amidohydrolase	90.06%	97.53%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	89.51%	100.00%
CHEMBL3922	P50579	Methionine aminopeptidase 2	88.69%	97.28%
CHEMBL259	P32245	Melanocortin receptor 4	88.39%	95.38%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.29%	94.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.80%	96.61%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.53%	96.77%
CHEMBL1914	P06276	Butyrylcholinesterase	86.43%	95.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.93%	94.45%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	84.80%	97.86%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.60%	95.50%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	83.75%	97.47%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	83.16%	99.17%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.91%	97.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.60%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.40%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.35%	86.33%
CHEMBL2581	P07339	Cathepsin D	82.34%	98.95%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.04%	92.62%
CHEMBL1977	P11473	Vitamin D receptor	81.83%	99.43%
CHEMBL1871	P10275	Androgen Receptor	81.44%	96.43%
CHEMBL4302	P08183	P-glycoprotein 1	81.29%	92.98%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	81.26%	80.33%

Plants that contains it

• Astragalus mongholicus

Cross-Links

• PubChem: 53399247
• NPASS: NPC49284