9-[3,4-Dihydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxycarbonyl-2,2,6a,6b,9,12a-hexamethyl-10-sulfooxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Details

• Internal ID: f37ad7fe-713e-4197-a273-a7d6e3b731d9
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: 9-[3,4-dihydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxycarbonyl-2,2,6a,6b,9,12a-hexamethyl-10-sulfooxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• SMILES (Canonical): CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)OC6C(C(C(C(O6)CO)OS(=O)(=O)O)O)O)OS(=O)(=O)O)C)C)C2C1)C)C(=O)O)C
• SMILES (Isomeric): CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)OC6C(C(C(C(O6)CO)OS(=O)(=O)O)O)O)OS(=O)(=O)O)C)C)C2C1)C)C(=O)O)C
• InChI: InChI=1S/C36H56O16S2/c1-31(2)13-15-36(29(40)41)16-14-33(4)19(20(36)17-31)7-8-22-32(3)11-10-24(51-53(43,44)45)35(6,23(32)9-12-34(22,33)5)30(42)50-28-26(39)25(38)27(21(18-37)49-28)52-54(46,47)48/h7,20-28,37-39H,8-18H2,1-6H3,(H,40,41)(H,43,44,45)(H,46,47,48)
• InChI Key: RMYFCGTYNZAFBT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₅₆O₁₆S₂
• Molecular Weight: 809.00 g/mol
• Exact Mass: 808.30097804 g/mol
• Topological Polar Surface Area (TPSA): 277.00 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 3.21
• H-Bond Acceptor: 13
• H-Bond Donor: 6
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8999	89.99%
Caco-2	-	0.8658	86.58%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.5961	59.61%
OATP2B1 inhibitior	-	0.8670	86.70%
OATP1B1 inhibitior	+	0.7739	77.39%
OATP1B3 inhibitior	+	0.9103	91.03%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6526	65.26%
BSEP inhibitior	+	0.6054	60.54%
P-glycoprotein inhibitior	+	0.7658	76.58%
P-glycoprotein substrate	-	0.6537	65.37%
CYP3A4 substrate	+	0.7085	70.85%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8657	86.57%
CYP3A4 inhibition	-	0.7967	79.67%
CYP2C9 inhibition	-	0.7505	75.05%
CYP2C19 inhibition	-	0.7257	72.57%
CYP2D6 inhibition	-	0.8701	87.01%
CYP1A2 inhibition	-	0.7155	71.55%
CYP2C8 inhibition	+	0.6396	63.96%
CYP inhibitory promiscuity	-	0.8755	87.55%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.5700	57.00%
Carcinogenicity (trinary)	Non-required	0.6022	60.22%
Eye corrosion	-	0.9789	97.89%
Eye irritation	-	0.9090	90.90%
Skin irritation	-	0.7563	75.63%
Skin corrosion	-	0.9062	90.62%
Ames mutagenesis	-	0.9164	91.64%
Human Ether-a-go-go-Related Gene inhibition	-	0.4354	43.54%
Micronuclear	+	0.5600	56.00%
Hepatotoxicity	-	0.8250	82.50%
skin sensitisation	-	0.8415	84.15%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	-	0.8975	89.75%
Acute Oral Toxicity (c)	III	0.6052	60.52%
Estrogen receptor binding	+	0.7488	74.88%
Androgen receptor binding	+	0.7301	73.01%
Thyroid receptor binding	-	0.5749	57.49%
Glucocorticoid receptor binding	+	0.7246	72.46%
Aromatase binding	+	0.6592	65.92%
PPAR gamma	+	0.7424	74.24%
Honey bee toxicity	-	0.7458	74.58%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6450	64.50%
Fish aquatic toxicity	+	0.9949	99.49%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.09%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.22%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.22%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.98%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.51%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.38%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.90%	96.77%
CHEMBL5255	O00206	Toll-like receptor 4	86.76%	92.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.19%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.16%	100.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	84.76%	97.33%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	84.33%	95.83%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.55%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	82.73%	91.19%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.01%	89.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.98%	94.33%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.89%	96.90%

Plants that contains it

• Eremogone juncea

Cross-Links

• PubChem: 72828005
• LOTUS: LTS0239643
• wikiData: Q105241147