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

Details

• Internal ID: 9fb418e9-db4b-43d6-b873-845eea26410c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [6-[[6-(acetyloxymethyl)-3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 10-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-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(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)(C)CO)O)O)O)COC(=O)C)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)(C)CO)O)O)O)COC(=O)C)O)O)O
• InChI: InChI=1S/C61H98O28/c1-25-36(66)40(70)44(74)51(82-25)87-48-32(23-79-26(2)64)85-50(47(77)43(48)73)81-22-31-39(69)42(72)46(76)53(84-31)89-55(78)61-17-15-57(5,24-63)19-28(61)27-9-10-34-58(6)13-12-35(56(3,4)33(58)11-14-60(34,8)59(27,7)16-18-61)86-54-49(37(67)29(65)21-80-54)88-52-45(75)41(71)38(68)30(20-62)83-52/h9,25,28-54,62-63,65-77H,10-24H2,1-8H3
• InChI Key: RNSDSWSTURNJOS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₁H₉₈O₂₈
• Molecular Weight: 1279.40 g/mol
• Exact Mass: 1278.62446247 g/mol
• Topological Polar Surface Area (TPSA): 439.00 Ų
• XlogP: -2.20
• Atomic LogP (AlogP): -3.00
• H-Bond Acceptor: 28
• H-Bond Donor: 15
• Rotatable Bonds: 15

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7601	76.01%
Caco-2	-	0.8696	86.96%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.8703	87.03%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8181	81.81%
OATP1B3 inhibitior	-	0.4610	46.10%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5026	50.26%
BSEP inhibitior	+	0.9275	92.75%
P-glycoprotein inhibitior	+	0.7443	74.43%
P-glycoprotein substrate	+	0.5461	54.61%
CYP3A4 substrate	+	0.7484	74.84%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8774	87.74%
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	+	0.7929	79.29%
CYP inhibitory promiscuity	-	0.9733	97.33%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6024	60.24%
Eye corrosion	-	0.9896	98.96%
Eye irritation	-	0.8981	89.81%
Skin irritation	-	0.5876	58.76%
Skin corrosion	-	0.9441	94.41%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7376	73.76%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	-	0.8750	87.50%
skin sensitisation	-	0.9013	90.13%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	-	0.8369	83.69%
Acute Oral Toxicity (c)	III	0.8023	80.23%
Estrogen receptor binding	+	0.7607	76.07%
Androgen receptor binding	+	0.7455	74.55%
Thyroid receptor binding	+	0.6426	64.26%
Glucocorticoid receptor binding	+	0.7873	78.73%
Aromatase binding	+	0.6715	67.15%
PPAR gamma	+	0.8361	83.61%
Honey bee toxicity	-	0.6123	61.23%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5350	53.50%
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	98.52%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.62%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.62%	97.25%
CHEMBL3714130	P46095	G-protein coupled receptor 6	94.09%	97.36%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.45%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	90.10%	95.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.94%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.64%	89.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.05%	96.61%
CHEMBL2581	P07339	Cathepsin D	88.39%	98.95%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.24%	95.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.92%	96.77%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.04%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.36%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	86.32%	90.17%
CHEMBL5255	O00206	Toll-like receptor 4	86.12%	92.50%
CHEMBL5028	O14672	ADAM10	84.43%	97.50%
CHEMBL340	P08684	Cytochrome P450 3A4	83.69%	91.19%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.99%	96.90%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.24%	95.56%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.59%	94.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.30%	92.94%

Plants that contains it

• Eleutherococcus senticosus

Cross-Links

• PubChem: 14283365
• LOTUS: LTS0017795
• wikiData: Q105241809