8a-[6-[[6-[(4-Carboxy-3-hydroxy-3-methylbutanoyl)oxymethyl]-4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-3,8-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

Details

• Internal ID: 0242a8e8-86ed-4861-87f7-545f3bdd7b06
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: 8a-[6-[[6-[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxymethyl]-4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-3,8-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
• InChI: InChI=1S/C60H94O30/c1-54(2)14-15-60(25(16-54)24-8-9-30-56(4)12-11-32(63)59(7,52(78)79)31(56)10-13-57(30,5)58(24,6)17-33(60)64)53(80)90-50-45(77)46(88-48-43(75)40(72)36(68)26(20-61)84-48)39(71)29(86-50)23-83-51-47(89-49-44(76)41(73)37(69)27(21-62)85-49)42(74)38(70)28(87-51)22-82-35(67)19-55(3,81)18-34(65)66/h8,25-33,36-51,61-64,68-77,81H,9-23H2,1-7H3,(H,65,66)(H,78,79)
• InChI Key: PNSMADRLWPYERC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₀H₉₄O₃₀
• Molecular Weight: 1295.40 g/mol
• Exact Mass: 1294.58299158 g/mol
• Topological Polar Surface Area (TPSA): 495.00 Ų
• XlogP: -2.00
• Atomic LogP (AlogP): -3.83
• H-Bond Acceptor: 28
• H-Bond Donor: 17
• Rotatable Bonds: 18

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7601	76.01%
Caco-2	-	0.8645	86.45%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.8703	87.03%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7907	79.07%
OATP1B3 inhibitior	-	0.4610	46.10%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5026	50.26%
BSEP inhibitior	+	0.9342	93.42%
P-glycoprotein inhibitior	+	0.7435	74.35%
P-glycoprotein substrate	+	0.6030	60.30%
CYP3A4 substrate	+	0.7430	74.30%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8839	88.39%
CYP3A4 inhibition	-	0.8310	83.10%
CYP2C9 inhibition	-	0.8704	87.04%
CYP2C19 inhibition	-	0.9216	92.16%
CYP2D6 inhibition	-	0.9491	94.91%
CYP1A2 inhibition	-	0.9009	90.09%
CYP2C8 inhibition	+	0.7790	77.90%
CYP inhibitory promiscuity	-	0.9733	97.33%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6024	60.24%
Eye corrosion	-	0.9896	98.96%
Eye irritation	-	0.8976	89.76%
Skin irritation	-	0.5876	58.76%
Skin corrosion	-	0.9441	94.41%
Ames mutagenesis	-	0.7195	71.95%
Human Ether-a-go-go-Related Gene inhibition	+	0.7298	72.98%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	-	0.7750	77.50%
skin sensitisation	-	0.9013	90.13%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	-	0.8952	89.52%
Acute Oral Toxicity (c)	III	0.8023	80.23%
Estrogen receptor binding	+	0.7225	72.25%
Androgen receptor binding	+	0.7535	75.35%
Thyroid receptor binding	+	0.6456	64.56%
Glucocorticoid receptor binding	+	0.7510	75.10%
Aromatase binding	+	0.6485	64.85%
PPAR gamma	+	0.7963	79.63%
Honey bee toxicity	-	0.6893	68.93%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9585	95.85%

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	98.39%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.17%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.02%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.03%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.69%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.29%	94.45%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.94%	96.61%
CHEMBL5255	O00206	Toll-like receptor 4	89.75%	92.50%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	89.70%	95.17%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.62%	96.77%
CHEMBL5028	O14672	ADAM10	87.60%	97.50%
CHEMBL3401	O75469	Pregnane X receptor	86.48%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.40%	95.56%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.17%	95.50%
CHEMBL3714130	P46095	G-protein coupled receptor 6	83.79%	97.36%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.29%	89.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.19%	100.00%
CHEMBL1871	P10275	Androgen Receptor	83.14%	96.43%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.13%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.57%	96.90%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	82.15%	94.23%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.13%	94.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.74%	95.89%
CHEMBL2581	P07339	Cathepsin D	80.18%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 56668222
• LOTUS: LTS0183369
• wikiData: Q105212153