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

Details

• Internal ID: 1b6ef5b7-94c6-482c-8de3-031adef2e1b1
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl] 10-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,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)CO)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)C)O)O)O)C)(C)C)OC1C(C(C(CO1)O)O)O)O)O)CO)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)CO)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)C)O)O)O)C)(C)C)OC1C(C(C(CO1)O)O)O)O)O)CO)O)O)O
• InChI: InChI=1S/C64H104O30/c1-25-36(69)41(74)46(79)54(86-25)91-49-31(20-65)88-52(48(81)44(49)77)85-23-32-40(73)43(76)51(92-53-45(78)38(71)29(67)21-83-53)57(89-32)94-58(82)64-17-15-59(3,4)19-28(64)27-9-10-34-60(5)13-12-35(61(6,24-66)33(60)11-14-63(34,8)62(27,7)16-18-64)90-56-50(39(72)30(68)22-84-56)93-55-47(80)42(75)37(70)26(2)87-55/h9,25-26,28-57,65-81H,10-24H2,1-8H3
• InChI Key: NBENDOXTUHHPIE-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: -3.50
• 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	-	0.8730	87.30%
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	+	0.9276	92.76%
OATP1B3 inhibitior	-	0.5700	57.00%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6276	62.76%
BSEP inhibitior	+	0.9482	94.82%
P-glycoprotein inhibitior	+	0.7445	74.45%
P-glycoprotein substrate	+	0.5000	50.00%
CYP3A4 substrate	+	0.7404	74.04%
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	+	0.7445	74.45%
CYP inhibitory promiscuity	-	0.9668	96.68%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6254	62.54%
Eye corrosion	-	0.9900	99.00%
Eye irritation	-	0.8984	89.84%
Skin irritation	-	0.6103	61.03%
Skin corrosion	-	0.9480	94.80%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7613	76.13%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.8625	86.25%
skin sensitisation	-	0.8917	89.17%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	-	0.8893	88.93%
Acute Oral Toxicity (c)	III	0.7945	79.45%
Estrogen receptor binding	+	0.7634	76.34%
Androgen receptor binding	+	0.7469	74.69%
Thyroid receptor binding	+	0.6435	64.35%
Glucocorticoid receptor binding	+	0.7886	78.86%
Aromatase binding	+	0.6645	66.45%
PPAR gamma	+	0.8309	83.09%
Honey bee toxicity	-	0.6541	65.41%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6350	63.50%
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	98.42%	91.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	96.41%	97.36%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.45%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.32%	97.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	92.13%	95.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.76%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.80%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.54%	94.45%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	89.24%	86.92%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.91%	97.25%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.11%	95.50%
CHEMBL2581	P07339	Cathepsin D	86.57%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.31%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.93%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.81%	95.56%
CHEMBL5028	O14672	ADAM10	83.91%	97.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.30%	91.07%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.56%	96.90%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.49%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	80.56%	92.50%
CHEMBL226	P30542	Adenosine A1 receptor	80.02%	95.93%

Plants that contains it

• Oreopanax guatemalensis

Cross-Links

• PubChem: 162976486
• LOTUS: LTS0188585
• wikiData: Q105176738