[(4S,4aS,5S,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4,5-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methyl (E)-2-methylbut-2-enoate

Details

• Internal ID: 70014dfa-ff52-47b5-805f-9755e9f25a74
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [(4S,4aS,5S,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4,5-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methyl (E)-2-methylbut-2-enoate
• InChI: InChI=1S/C52H84O19/c1-10-24(2)43(64)68-23-52-26(17-47(3,4)18-32(52)54)25-11-12-31-49(7)15-14-34(48(5,6)30(49)13-16-50(31,8)51(25,9)19-33(52)55)71-46-42(63)39(60)37(58)29(70-46)22-67-45-41(62)38(59)36(57)28(69-45)21-66-44-40(61)35(56)27(53)20-65-44/h10-11,26-42,44-46,53-63H,12-23H2,1-9H3/b24-10+/t26-,27+,28+,29+,30-,31+,32-,33-,34-,35-,36+,37+,38-,39-,40+,41+,42+,44-,45+,46-,49-,50+,51+,52+/m0/s1
• InChI Key: MGAJXGNWINYKFU-WCJXEKIVSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₈₄O₁₉
• Molecular Weight: 1013.20 g/mol
• Exact Mass: 1012.56068045 g/mol
• Topological Polar Surface Area (TPSA): 304.00 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 0.71
• H-Bond Acceptor: 19
• H-Bond Donor: 11
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8271	82.71%
Caco-2	-	0.8773	87.73%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.8653	86.53%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7842	78.42%
OATP1B3 inhibitior	-	0.4215	42.15%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6776	67.76%
BSEP inhibitior	+	0.9380	93.80%
P-glycoprotein inhibitior	+	0.7489	74.89%
P-glycoprotein substrate	-	0.5847	58.47%
CYP3A4 substrate	+	0.7350	73.50%
CYP2C9 substrate	-	0.7987	79.87%
CYP2D6 substrate	-	0.8831	88.31%
CYP3A4 inhibition	-	0.9495	94.95%
CYP2C9 inhibition	-	0.8812	88.12%
CYP2C19 inhibition	-	0.8995	89.95%
CYP2D6 inhibition	-	0.9413	94.13%
CYP1A2 inhibition	-	0.8966	89.66%
CYP2C8 inhibition	+	0.6983	69.83%
CYP inhibitory promiscuity	-	0.9650	96.50%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6211	62.11%
Eye corrosion	-	0.9901	99.01%
Eye irritation	-	0.9021	90.21%
Skin irritation	-	0.5934	59.34%
Skin corrosion	-	0.9470	94.70%
Ames mutagenesis	-	0.6478	64.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.7541	75.41%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.8208	82.08%
skin sensitisation	-	0.8767	87.67%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	-	0.8817	88.17%
Acute Oral Toxicity (c)	III	0.7349	73.49%
Estrogen receptor binding	+	0.7965	79.65%
Androgen receptor binding	+	0.7403	74.03%
Thyroid receptor binding	+	0.5506	55.06%
Glucocorticoid receptor binding	+	0.7782	77.82%
Aromatase binding	+	0.6458	64.58%
PPAR gamma	+	0.8182	81.82%
Honey bee toxicity	-	0.6605	66.05%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5655	56.55%
Fish aquatic toxicity	+	0.9671	96.71%

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	98.34%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.51%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.93%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	94.07%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.88%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.87%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	89.22%	95.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.14%	86.33%
CHEMBL5957	P21589	5'-nucleotidase	87.83%	97.78%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.82%	96.77%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.91%	100.00%
CHEMBL5028	O14672	ADAM10	86.71%	97.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.23%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.94%	89.00%
CHEMBL1871	P10275	Androgen Receptor	85.89%	96.43%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.91%	95.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.65%	93.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.60%	82.69%
CHEMBL5255	O00206	Toll-like receptor 4	84.11%	92.50%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.57%	95.50%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.76%	89.34%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.34%	96.61%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.30%	94.33%
CHEMBL3401	O75469	Pregnane X receptor	81.23%	94.73%
CHEMBL2581	P07339	Cathepsin D	81.10%	98.95%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.80%	91.07%

Plants that contains it

• Jasminanthes mucronata

Cross-Links

• PubChem: 102062663
• LOTUS: LTS0228253
• wikiData: Q105163160