[(2R,3S,5S)-2,3,4,5-tetrahydroxy-6-[[(2S,3S,5S)-2,3,4-trihydroxy-6-(hydroxymethyl)-5-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aS,6bR,10S,12aR,14bS)-10-[(2S,3S,5S)-3,5-dihydroxy-4-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[(2R,3R,5S)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-2-[(2S,3S,5R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-3-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-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: 7ff331fb-23a1-4623-b24d-4ff0c40008a3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [(2R,3S,5S)-2,3,4,5-tetrahydroxy-6-[[(2S,3S,5S)-2,3,4-trihydroxy-6-(hydroxymethyl)-5-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aS,6bR,10S,12aR,14bS)-10-[(2S,3S,5S)-3,5-dihydroxy-4-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-[(2R,3R,5S)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-2-[(2S,3S,5R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-3-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-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/C71H116O41/c1-26-38(77)43(82)46(85)59(101-26)104-51-33(23-75)105-68(96,55(91)47(51)86)100-25-34-40(79)44(83)54(90)69(97,106-34)111-60(94)66-17-15-61(2,3)19-28(66)27-9-10-36-63(6)13-12-37(62(4,5)35(63)11-14-65(36,8)64(27,7)16-18-66)103-58-49(88)50(29(76)24-99-58)109-70(56(92)45(84)39(78)31(21-73)107-70)112-67(95)53(89)42(81)32(22-74)108-71(67,98)110-52-41(80)30(20-72)102-57(93)48(52)87/h9,26,28-59,72-93,95-98H,10-25H2,1-8H3/t26-,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?,63+,64-,65-,66+,67-,68+,69-,70+,71-/m1/s1
• InChI Key: NXCXZSJVVSXALR-CCQKWOPMSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇₁H₁₁₆O₄₁
• Molecular Weight: 1625.70 g/mol
• Exact Mass: 1624.6992031 g/mol
• Topological Polar Surface Area (TPSA): 672.00 Ų
• XlogP: -7.70
• Atomic LogP (AlogP): -10.30
• H-Bond Acceptor: 41
• H-Bond Donor: 26
• Rotatable Bonds: 19

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8467	84.67%
Caco-2	-	0.8610	86.10%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.8556	85.56%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7666	76.66%
OATP1B3 inhibitior	-	0.4171	41.71%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.6526	65.26%
BSEP inhibitior	+	0.9240	92.40%
P-glycoprotein inhibitior	+	0.7428	74.28%
P-glycoprotein substrate	+	0.7225	72.25%
CYP3A4 substrate	+	0.7560	75.60%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8575	85.75%
CYP3A4 inhibition	-	0.8829	88.29%
CYP2C9 inhibition	-	0.8581	85.81%
CYP2C19 inhibition	-	0.8759	87.59%
CYP2D6 inhibition	-	0.9330	93.30%
CYP1A2 inhibition	-	0.8595	85.95%
CYP2C8 inhibition	+	0.8447	84.47%
CYP inhibitory promiscuity	-	0.9495	94.95%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6113	61.13%
Eye corrosion	-	0.9875	98.75%
Eye irritation	-	0.8965	89.65%
Skin irritation	-	0.6571	65.71%
Skin corrosion	-	0.9409	94.09%
Ames mutagenesis	-	0.6570	65.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.7578	75.78%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.7625	76.25%
skin sensitisation	-	0.8770	87.70%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	-	0.9178	91.78%
Acute Oral Toxicity (c)	III	0.7443	74.43%
Estrogen receptor binding	+	0.6486	64.86%
Androgen receptor binding	+	0.7731	77.31%
Thyroid receptor binding	+	0.7166	71.66%
Glucocorticoid receptor binding	+	0.7896	78.96%
Aromatase binding	+	0.7038	70.38%
PPAR gamma	+	0.7923	79.23%
Honey bee toxicity	-	0.6083	60.83%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6198	61.98%
Fish aquatic toxicity	+	0.9552	95.52%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	99.57%	95.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.89%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.88%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.77%	97.09%
CHEMBL2581	P07339	Cathepsin D	92.07%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.18%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.08%	89.00%
CHEMBL221	P23219	Cyclooxygenase-1	90.11%	90.17%
CHEMBL226	P30542	Adenosine A1 receptor	89.45%	95.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.60%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.82%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.85%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.37%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.29%	96.77%
CHEMBL3714130	P46095	G-protein coupled receptor 6	86.21%	97.36%
CHEMBL5028	O14672	ADAM10	85.94%	97.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.90%	96.61%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.36%	92.94%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.06%	93.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.03%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.66%	99.17%
CHEMBL2243	O00519	Anandamide amidohydrolase	81.42%	97.53%
CHEMBL5255	O00206	Toll-like receptor 4	80.91%	92.50%

Plants that contains it

• Meryta lanceolata

Cross-Links

• PubChem: 162817453
• LOTUS: LTS0077986
• wikiData: Q105186945