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

Details

• Internal ID: a23341ab-16db-486a-926b-32178d6711de
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 10-[3-[4-[3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-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)C)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)OC1C(C(C(CO1)OC1C(C(C(C(O1)CO)O)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)OC1C(C(C(CO1)OC1C(C(C(C(O1)CO)O)O)O)O)O)O
• InChI: InChI=1S/C64H104O30/c1-25-36(68)50(92-53-45(77)41(73)32(24-85-53)89-54-47(79)43(75)39(71)30(21-66)88-54)49(81)56(86-25)93-51-37(69)28(67)22-83-57(51)91-35-12-13-61(6)33(60(35,4)5)11-14-63(8)34(61)10-9-26-27-19-59(2,3)15-17-64(27,18-16-62(26,63)7)58(82)94-55-48(80)44(76)40(72)31(90-55)23-84-52-46(78)42(74)38(70)29(20-65)87-52/h9,25,27-57,65-81H,10-24H2,1-8H3
• InChI Key: JDUQDAUPICIAJC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₄H₁₀₄O₃₀
• Molecular Weight: 1353.50 g/mol
• Exact Mass: 1352.66124190 g/mol
• Topological Polar Surface Area (TPSA): 472.00 Ų
• XlogP: -2.20
• Atomic LogP (AlogP): -4.08
• H-Bond Acceptor: 30
• 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	+	0.7891	78.91%
Caco-2	-	0.8714	87.14%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.8567	85.67%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7856	78.56%
OATP1B3 inhibitior	-	0.5700	57.00%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6276	62.76%
BSEP inhibitior	+	0.8639	86.39%
P-glycoprotein inhibitior	+	0.7437	74.37%
P-glycoprotein substrate	-	0.5127	51.27%
CYP3A4 substrate	+	0.7437	74.37%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8587	85.87%
CYP3A4 inhibition	-	0.9300	93.00%
CYP2C9 inhibition	-	0.8838	88.38%
CYP2C19 inhibition	-	0.9101	91.01%
CYP2D6 inhibition	-	0.9422	94.22%
CYP1A2 inhibition	-	0.8933	89.33%
CYP2C8 inhibition	+	0.7668	76.68%
CYP inhibitory promiscuity	-	0.9668	96.68%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6254	62.54%
Eye corrosion	-	0.9900	99.00%
Eye irritation	-	0.8981	89.81%
Skin irritation	-	0.6103	61.03%
Skin corrosion	-	0.9480	94.80%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7700	77.00%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.9125	91.25%
skin sensitisation	-	0.8917	89.17%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	-	0.9301	93.01%
Acute Oral Toxicity (c)	III	0.7945	79.45%
Estrogen receptor binding	+	0.7569	75.69%
Androgen receptor binding	+	0.7432	74.32%
Thyroid receptor binding	+	0.6328	63.28%
Glucocorticoid receptor binding	+	0.7833	78.33%
Aromatase binding	+	0.6792	67.92%
PPAR gamma	+	0.8140	81.40%
Honey bee toxicity	-	0.6317	63.17%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5095	50.95%
Fish aquatic toxicity	+	0.9411	94.11%

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	99.26%	91.11%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	97.38%	95.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.58%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.27%	97.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	94.19%	97.36%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.18%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.89%	86.33%
CHEMBL2581	P07339	Cathepsin D	91.67%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	91.14%	90.17%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.05%	96.77%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.32%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.21%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.76%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.35%	95.56%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.11%	86.92%
CHEMBL5028	O14672	ADAM10	82.23%	97.50%
CHEMBL340	P08684	Cytochrome P450 3A4	82.06%	91.19%
CHEMBL226	P30542	Adenosine A1 receptor	81.91%	95.93%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.80%	96.21%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.64%	94.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.62%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	80.57%	92.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.52%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.16%	99.17%

Plants that contains it

• Pterocephalus hookeri

Cross-Links

• PubChem: 73803021
• LOTUS: LTS0039074
• wikiData: Q105125766