[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6R)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Details

• Internal ID: 107e690d-1b3a-4a03-8199-086f26485f8d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6R)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• InChI: InChI=1S/C71H116O37/c1-25-38(78)42(82)47(87)60(97-25)105-55-31(21-74)101-63(51(91)46(55)86)107-57-41(81)30(20-73)98-58(53(57)93)96-24-33-40(80)44(84)49(89)64(102-33)108-65(94)71-16-15-66(2,3)17-27(71)26-9-10-35-68(6)13-12-37(67(4,5)34(68)11-14-69(35,7)70(26,8)18-36(71)77)103-59-52(92)54(28(76)23-95-59)104-62-50(90)45(85)56(32(22-75)100-62)106-61-48(88)43(83)39(79)29(19-72)99-61/h9,25,27-64,72-93H,10-24H2,1-8H3/t25-,27-,28-,29+,30+,31+,32+,33+,34-,35+,36+,37-,38-,39+,40+,41+,42+,43-,44-,45+,46+,47+,48+,49+,50+,51+,52+,53+,54-,55+,56+,57-,58+,59+,60-,61-,62-,63-,64-,68-,69+,70+,71+/m0/s1
• InChI Key: XDLYKSGQBSIRPC-VRGZMBMOSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇₁H₁₁₆O₃₇
• Molecular Weight: 1561.70 g/mol
• Exact Mass: 1560.7195446 g/mol
• Topological Polar Surface Area (TPSA): 591.00 Ų
• XlogP: -5.60
• Atomic LogP (AlogP): -7.93
• H-Bond Acceptor: 37
• H-Bond Donor: 22
• Rotatable Bonds: 19

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	-	0.8679	86.79%
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	-	0.4460	44.60%
OATP1B3 inhibitior	-	0.5700	57.00%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6276	62.76%
BSEP inhibitior	+	0.9249	92.49%
P-glycoprotein inhibitior	+	0.7430	74.30%
P-glycoprotein substrate	+	0.5606	56.06%
CYP3A4 substrate	+	0.7424	74.24%
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	+	0.7639	76.39%
CYP inhibitory promiscuity	-	0.9668	96.68%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6254	62.54%
Eye corrosion	-	0.9900	99.00%
Eye irritation	-	0.8973	89.73%
Skin irritation	-	0.6103	61.03%
Skin corrosion	-	0.9480	94.80%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7651	76.51%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.9000	90.00%
skin sensitisation	-	0.8917	89.17%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	-	0.9706	97.06%
Acute Oral Toxicity (c)	III	0.7945	79.45%
Estrogen receptor binding	+	0.7533	75.33%
Androgen receptor binding	+	0.7464	74.64%
Thyroid receptor binding	+	0.6504	65.04%
Glucocorticoid receptor binding	+	0.7847	78.47%
Aromatase binding	+	0.6891	68.91%
PPAR gamma	+	0.8155	81.55%
Honey bee toxicity	-	0.6431	64.31%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5295	52.95%
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	98.80%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.54%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.90%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.78%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	90.28%	95.93%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.22%	96.61%
CHEMBL3714130	P46095	G-protein coupled receptor 6	89.82%	97.36%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.73%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.19%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.12%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.10%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.97%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.76%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.65%	96.77%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.38%	95.50%
CHEMBL2581	P07339	Cathepsin D	84.22%	98.95%
CHEMBL5255	O00206	Toll-like receptor 4	83.37%	92.50%
CHEMBL1937	Q92769	Histone deacetylase 2	83.23%	94.75%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	83.03%	95.17%
CHEMBL5028	O14672	ADAM10	82.72%	97.50%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.69%	86.92%

Plants that contains it

• Meryta denhamii

Cross-Links

• PubChem: 44585665
• NPASS: NPC475514
• ChEMBL: CHEMBL507138
• LOTUS: LTS0088152
• wikiData: Q105325833