2,3,4,5-tetrahydroxypentyl (2S,4aS,5R,6aS,6bR,9R,10S,12aS)-5-hydroxy-4a,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylate

Details

• Internal ID: cb7609ff-e720-4d61-a0c0-1034c52327f6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: 2,3,4,5-tetrahydroxypentyl (2S,4aS,5R,6aS,6bR,9R,10S,12aS)-5-hydroxy-4a,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylate
• InChI: InChI=1S/C41H66O14/c1-21-30(48)32(50)33(51)34(54-21)55-29-10-11-37(3)26(38(29,4)19-43)9-12-39(5)27(37)8-7-22-23-15-36(2,35(52)53-18-25(46)31(49)24(45)17-42)13-14-41(23,20-44)28(47)16-40(22,39)6/h7-8,21,24-34,42-51H,9-20H2,1-6H3/t21-,24?,25?,26?,27?,28+,29-,30+,31?,32+,33+,34-,36-,37-,38-,39+,40+,41+/m0/s1
• InChI Key: AZYMBMMJXFSRCY-YRDWWHKTSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₆₆O₁₄
• Molecular Weight: 783.00 g/mol
• Exact Mass: 782.44525677 g/mol
• Topological Polar Surface Area (TPSA): 247.00 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): 0.45
• H-Bond Acceptor: 14
• H-Bond Donor: 10
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7816	78.16%
Caco-2	-	0.8742	87.42%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.8204	82.04%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8307	83.07%
OATP1B3 inhibitior	-	0.3793	37.93%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.6776	67.76%
BSEP inhibitior	+	0.7738	77.38%
P-glycoprotein inhibitior	+	0.7457	74.57%
P-glycoprotein substrate	+	0.6367	63.67%
CYP3A4 substrate	+	0.7446	74.46%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8673	86.73%
CYP3A4 inhibition	-	0.8962	89.62%
CYP2C9 inhibition	-	0.9176	91.76%
CYP2C19 inhibition	-	0.8899	88.99%
CYP2D6 inhibition	-	0.9428	94.28%
CYP1A2 inhibition	-	0.8393	83.93%
CYP2C8 inhibition	+	0.7228	72.28%
CYP inhibitory promiscuity	-	0.9592	95.92%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6960	69.60%
Eye corrosion	-	0.9909	99.09%
Eye irritation	-	0.9135	91.35%
Skin irritation	-	0.5684	56.84%
Skin corrosion	-	0.9512	95.12%
Ames mutagenesis	-	0.7289	72.89%
Human Ether-a-go-go-Related Gene inhibition	+	0.7749	77.49%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.5841	58.41%
skin sensitisation	-	0.9134	91.34%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.5604	56.04%
Acute Oral Toxicity (c)	III	0.7112	71.12%
Estrogen receptor binding	+	0.7303	73.03%
Androgen receptor binding	+	0.7323	73.23%
Thyroid receptor binding	-	0.5571	55.71%
Glucocorticoid receptor binding	+	0.6696	66.96%
Aromatase binding	+	0.6533	65.33%
PPAR gamma	+	0.7325	73.25%
Honey bee toxicity	-	0.7355	73.55%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6650	66.50%
Fish aquatic toxicity	+	0.9323	93.23%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.68%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.01%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.78%	97.25%
CHEMBL3714130	P46095	G-protein coupled receptor 6	94.09%	97.36%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	92.90%	91.07%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.61%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.29%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.18%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.39%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	88.23%	90.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.50%	89.00%
CHEMBL2581	P07339	Cathepsin D	85.60%	98.95%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	85.00%	91.24%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.37%	99.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.88%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.20%	95.89%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	82.65%	92.78%
CHEMBL2094135	Q96BI3	Gamma-secretase	82.53%	98.05%
CHEMBL5028	O14672	ADAM10	82.20%	97.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.86%	95.89%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.61%	93.04%

Plants that contains it

• Bupleurum scorzonerifolium

Cross-Links

• PubChem: 11968929
• NPASS: NPC15146