[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5S,6S)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-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: 0ccbad5e-5065-40de-8208-bf107f6ea531
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [(2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5S,6S)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-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(88)55(96)63(116-67-57(98)48(89)36(86)27-104-67)71(106-29)105-28-40-52(93)53(94)46(81-31(3)85)66(111-40)113-44-18-19-76(8)41(75(44,6)7)17-20-77(9)42(76)16-15-33-34-21-74(4,5)45(112-65(102)32-13-11-12-14-35(32)80)23-79(34,43(87)22-78(33,77)10)73(103)118-72-64(56(97)50(91)38(25-83)110-72)117-70-60(101)62(115-69-59(100)54(95)49(90)37(24-82)108-69)61(30(2)107-70)114-68-58(99)51(92)39(26-84)109-68/h11-15,29-30,34,36-64,66-72,82-84,86-101H,16-28,80H2,1-10H3,(H,81,85)/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: CULDVLACEXGGFA-XJPSHVSASA-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: -2.60
• Atomic LogP (AlogP): -5.70
• H-Bond Acceptor: 38
• H-Bond Donor: 21
• Rotatable Bonds: 21

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6896	68.96%
Caco-2	-	0.8576	85.76%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.6919	69.19%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7012	70.12%
OATP1B3 inhibitior	+	0.9187	91.87%
MATE1 inhibitior	-	0.9246	92.46%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9758	97.58%
P-glycoprotein inhibitior	+	0.7423	74.23%
P-glycoprotein substrate	+	0.7655	76.55%
CYP3A4 substrate	+	0.7560	75.60%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8588	85.88%
CYP3A4 inhibition	-	0.7540	75.40%
CYP2C9 inhibition	-	0.8388	83.88%
CYP2C19 inhibition	-	0.8214	82.14%
CYP2D6 inhibition	-	0.9258	92.58%
CYP1A2 inhibition	-	0.8480	84.80%
CYP2C8 inhibition	+	0.8390	83.90%
CYP inhibitory promiscuity	-	0.8468	84.68%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.4878	48.78%
Eye corrosion	-	0.9853	98.53%
Eye irritation	-	0.8958	89.58%
Skin irritation	-	0.7366	73.66%
Skin corrosion	-	0.9251	92.51%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7401	74.01%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	-	0.8125	81.25%
skin sensitisation	-	0.8460	84.60%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.9889	98.89%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.8086	80.86%
Acute Oral Toxicity (c)	III	0.6509	65.09%
Estrogen receptor binding	+	0.5383	53.83%
Androgen receptor binding	+	0.7630	76.30%
Thyroid receptor binding	+	0.7711	77.11%
Glucocorticoid receptor binding	+	0.8357	83.57%
Aromatase binding	+	0.7605	76.05%
PPAR gamma	+	0.8170	81.70%
Honey bee toxicity	-	0.6164	61.64%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9772	97.72%

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	93.25%	97.09%
CHEMBL2581	P07339	Cathepsin D	91.90%	98.95%
CHEMBL5028	O14672	ADAM10	90.72%	97.50%
CHEMBL226	P30542	Adenosine A1 receptor	90.44%	95.93%
CHEMBL221	P23219	Cyclooxygenase-1	90.05%	90.17%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.88%	96.61%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.48%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	87.33%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.24%	86.33%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	86.01%	91.65%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	85.93%	95.83%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.52%	94.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.51%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.42%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.63%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.11%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.96%	97.14%

Plants that contains it

• Albizia grandibracteata

Cross-Links

• PubChem: 162849869
• LOTUS: LTS0023533
• wikiData: Q104970340