6-[[4,4,6a,6b,11,11,14b-Heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Details

• Internal ID: 611b32b9-5952-41cf-bf77-4fbd5942c49f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: 6-[[4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES (Canonical): CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)C)C2C1)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C
• SMILES (Isomeric): CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)C)C2C1)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C
• InChI: InChI=1S/C42H66O14/c1-37(2)14-16-42(36(52)56-34-30(48)27(45)26(44)22(19-43)53-34)17-15-40(6)20(21(42)18-37)8-9-24-39(5)12-11-25(38(3,4)23(39)10-13-41(24,40)7)54-35-31(49)28(46)29(47)32(55-35)33(50)51/h8,21-32,34-35,43-49H,9-19H2,1-7H3,(H,50,51)
• InChI Key: YOSRLTNUOCHBEA-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₆₆O₁₄
• Molecular Weight: 795.00 g/mol
• Exact Mass: 794.44525677 g/mol
• Topological Polar Surface Area (TPSA): 233.00 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 2.41
• H-Bond Acceptor: 13
• H-Bond Donor: 8
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7941	79.41%
Caco-2	-	0.8768	87.68%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.8948	89.48%
OATP2B1 inhibitior	-	0.8722	87.22%
OATP1B1 inhibitior	+	0.7121	71.21%
OATP1B3 inhibitior	-	0.5056	50.56%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	+	0.6474	64.74%
BSEP inhibitior	-	0.5090	50.90%
P-glycoprotein inhibitior	+	0.7607	76.07%
P-glycoprotein substrate	-	0.8869	88.69%
CYP3A4 substrate	+	0.7044	70.44%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8776	87.76%
CYP3A4 inhibition	-	0.8459	84.59%
CYP2C9 inhibition	-	0.8380	83.80%
CYP2C19 inhibition	-	0.9220	92.20%
CYP2D6 inhibition	-	0.9493	94.93%
CYP1A2 inhibition	-	0.8499	84.99%
CYP2C8 inhibition	+	0.7002	70.02%
CYP inhibitory promiscuity	-	0.9381	93.81%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6298	62.98%
Eye corrosion	-	0.9898	98.98%
Eye irritation	-	0.9082	90.82%
Skin irritation	-	0.5723	57.23%
Skin corrosion	-	0.9450	94.50%
Ames mutagenesis	-	0.8900	89.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6464	64.64%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	-	0.9697	96.97%
skin sensitisation	-	0.9064	90.64%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	-	0.9074	90.74%
Acute Oral Toxicity (c)	III	0.7628	76.28%
Estrogen receptor binding	+	0.7039	70.39%
Androgen receptor binding	+	0.7227	72.27%
Thyroid receptor binding	-	0.5974	59.74%
Glucocorticoid receptor binding	+	0.6860	68.60%
Aromatase binding	+	0.6385	63.85%
PPAR gamma	+	0.7433	74.33%
Honey bee toxicity	-	0.7257	72.57%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6455	64.55%
Fish aquatic toxicity	+	0.9778	97.78%

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	97.45%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.31%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.07%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.81%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.30%	95.56%
CHEMBL2581	P07339	Cathepsin D	88.19%	98.95%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.83%	93.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.22%	99.17%
CHEMBL5255	O00206	Toll-like receptor 4	85.06%	92.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.24%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.33%	100.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	81.64%	97.36%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.28%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.01%	95.89%
CHEMBL221	P23219	Cyclooxygenase-1	80.89%	90.17%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.39%	96.21%

Plants that contains it

• Achyranthes bidentata
• Anredera baselloides
• Aralia armata
• Aralia elata
• Basella alba
• Bassia muricata
• Beta vulgaris
• Calendula officinalis
• Chenopodium quinoa
• Cynara cardunculus
• Eleutherococcus senticosus
• Galium rivale
• Hemsleya graciliflora
• Ilex dumosa
• Lablab purpureus subsp. purpureus
• Momordica cochinchinensis
• Panax japonicus
• Panax stipuleanatus
• Pisonia umbellifera
• Swartzia simplex
• Talinum fruticosum
• Tetrapanax papyrifer
• Viburnum tinus

Cross-Links

• PubChem: 13909679
• LOTUS: LTS0051408
• wikiData: Q105351493