[4,5-Dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 10-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Details

• Internal ID: 47c832ab-0a9b-491c-9dd6-a38594b5882c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 10-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)CO)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)C)C)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)CO)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)C)C)O)O)O)O)O
• InChI: InChI=1S/C59H96O28/c1-24-34(65)39(70)44(75)49(80-24)85-46-35(66)27(64)20-78-51(46)84-33-10-11-55(3)31(56(33,4)23-63)9-12-58(6)32(55)8-7-25-26-17-54(2,22-62)13-15-59(26,16-14-57(25,58)5)53(77)87-52-47(86-50-45(76)41(72)37(68)29(19-61)82-50)42(73)38(69)30(83-52)21-79-48-43(74)40(71)36(67)28(18-60)81-48/h7,24,26-52,60-76H,8-23H2,1-6H3
• InChI Key: QCPLPAVXOJOKEN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₉H₉₆O₂₈
• Molecular Weight: 1253.40 g/mol
• Exact Mass: 1252.60881240 g/mol
• Topological Polar Surface Area (TPSA): 453.00 Ų
• XlogP: -3.50
• Atomic LogP (AlogP): -4.60
• H-Bond Acceptor: 28
• H-Bond Donor: 17
• Rotatable Bonds: 15

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7336	73.36%
Caco-2	-	0.8805	88.05%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.8246	82.46%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9040	90.40%
OATP1B3 inhibitior	-	0.4366	43.66%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6526	65.26%
BSEP inhibitior	+	0.9113	91.13%
P-glycoprotein inhibitior	+	0.7454	74.54%
P-glycoprotein substrate	+	0.5321	53.21%
CYP3A4 substrate	+	0.7427	74.27%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8587	85.87%
CYP3A4 inhibition	-	0.9357	93.57%
CYP2C9 inhibition	-	0.9347	93.47%
CYP2C19 inhibition	-	0.9271	92.71%
CYP2D6 inhibition	-	0.9492	94.92%
CYP1A2 inhibition	-	0.9046	90.46%
CYP2C8 inhibition	+	0.7619	76.19%
CYP inhibitory promiscuity	-	0.9709	97.09%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6290	62.90%
Eye corrosion	-	0.9906	99.06%
Eye irritation	-	0.8996	89.96%
Skin irritation	-	0.5531	55.31%
Skin corrosion	-	0.9498	94.98%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7744	77.44%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.8250	82.50%
skin sensitisation	-	0.9157	91.57%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	-	0.7084	70.84%
Acute Oral Toxicity (c)	III	0.6947	69.47%
Estrogen receptor binding	+	0.7816	78.16%
Androgen receptor binding	+	0.7516	75.16%
Thyroid receptor binding	+	0.5898	58.98%
Glucocorticoid receptor binding	+	0.7714	77.14%
Aromatase binding	+	0.6628	66.28%
PPAR gamma	+	0.8251	82.51%
Honey bee toxicity	-	0.6610	66.10%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6450	64.50%
Fish aquatic toxicity	+	0.9206	92.06%

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	98.24%	91.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	96.78%	97.36%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.11%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.44%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.90%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.27%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.39%	86.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.97%	95.50%
CHEMBL5028	O14672	ADAM10	85.42%	97.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.89%	95.56%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.10%	86.92%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.10%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.09%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	83.83%	90.17%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.64%	91.07%
CHEMBL5255	O00206	Toll-like receptor 4	82.64%	92.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.30%	96.90%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.14%	94.33%
CHEMBL2581	P07339	Cathepsin D	82.04%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	80.70%	95.93%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.58%	92.94%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.02%	96.77%

Plants that contains it

• Elattostachys apetala

Cross-Links

• PubChem: 162922587
• LOTUS: LTS0096791
• wikiData: Q105218425