[(2S,3R,4S,5S,6S)-3-[(2S,3S,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6S)-3-acetamido-6-[[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-3-(2-aminobenzoyl)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: e4e661df-2644-4d0e-b555-59800bdc23cb
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [(2S,3R,4S,5S,6S)-3-[(2S,3S,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6S)-3-acetamido-6-[[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-3-(2-aminobenzoyl)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/C79H122N2O37/c1-29-47(87)55(95)63(116-69-59(99)49(89)37(85)26-105-69)71(108-29)107-28-39-51(91)53(93)46(81-31(3)83)66(111-39)114-44-18-19-76(8)41(75(44,6)7)17-20-77(9)42(76)16-15-33-34-21-74(4,5)45(113-65(102)32-13-11-12-14-35(32)80)23-79(34,43(86)22-78(33,77)10)73(103)118-72-64(56(96)52(92)40(112-72)27-106-67-60(100)54(94)50(90)38(24-82)110-67)117-70-61(101)57(97)62(30(2)109-70)115-68-58(98)48(88)36(84)25-104-68/h11-15,29-30,34,36-64,66-72,82,84-101H,16-28,80H2,1-10H3,(H,81,83)/t29-,30+,34+,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-,66+,67-,68+,69+,70+,71-,72+,76+,77-,78-,79-/m1/s1
• InChI Key: TYEXOWXYQPZYMV-OLPVDBPHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇₉H₁₂₂N₂O₃₇
• Molecular Weight: 1691.80 g/mol
• Exact Mass: 1690.7726428 g/mol
• Topological Polar Surface Area (TPSA): 612.00 Ų
• XlogP: -3.70
• Atomic LogP (AlogP): -5.70
• H-Bond Acceptor: 38
• H-Bond Donor: 21
• Rotatable Bonds: 20

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5639	56.39%
Caco-2	-	0.8578	85.78%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.6650	66.50%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7029	70.29%
OATP1B3 inhibitior	+	0.8998	89.98%
MATE1 inhibitior	-	0.9246	92.46%
OCT2 inhibitior	-	0.8276	82.76%
BSEP inhibitior	+	0.9771	97.71%
P-glycoprotein inhibitior	+	0.7424	74.24%
P-glycoprotein substrate	+	0.7636	76.36%
CYP3A4 substrate	+	0.7559	75.59%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8588	85.88%
CYP3A4 inhibition	-	0.7675	76.75%
CYP2C9 inhibition	-	0.8658	86.58%
CYP2C19 inhibition	-	0.8337	83.37%
CYP2D6 inhibition	-	0.9274	92.74%
CYP1A2 inhibition	-	0.8416	84.16%
CYP2C8 inhibition	+	0.8402	84.02%
CYP inhibitory promiscuity	-	0.8955	89.55%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5620	56.20%
Eye corrosion	-	0.9857	98.57%
Eye irritation	-	0.8958	89.58%
Skin irritation	-	0.7491	74.91%
Skin corrosion	-	0.9286	92.86%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7380	73.80%
Micronuclear	+	0.8100	81.00%
Hepatotoxicity	-	0.8125	81.25%
skin sensitisation	-	0.8502	85.02%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.9778	97.78%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.7721	77.21%
Acute Oral Toxicity (c)	III	0.6796	67.96%
Estrogen receptor binding	+	0.5302	53.02%
Androgen receptor binding	+	0.7636	76.36%
Thyroid receptor binding	+	0.7596	75.96%
Glucocorticoid receptor binding	+	0.8329	83.29%
Aromatase binding	+	0.7545	75.45%
PPAR gamma	+	0.8203	82.03%
Honey bee toxicity	-	0.6166	61.66%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9679	96.79%

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	99.77%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.25%	96.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	93.92%	97.36%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.03%	97.09%
CHEMBL2581	P07339	Cathepsin D	91.87%	98.95%
CHEMBL5028	O14672	ADAM10	91.86%	97.50%
CHEMBL221	P23219	Cyclooxygenase-1	91.05%	90.17%
CHEMBL226	P30542	Adenosine A1 receptor	90.82%	95.93%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.65%	96.61%
CHEMBL3401	O75469	Pregnane X receptor	88.81%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.84%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.48%	95.56%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	85.93%	95.83%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.51%	95.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.31%	94.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.29%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.42%	95.89%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	82.65%	91.65%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.11%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.67%	97.14%

Plants that contains it

• Albizia grandibracteata

Cross-Links

• PubChem: 162846443
• LOTUS: LTS0179327
• wikiData: Q105267276