[(2R,3S,5S)-2,3,4,5-tetrahydroxy-6-[[(2S,3S,5S)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (1R,3aS,5aR,5bR,9S,11aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-9-[(2S,3S,5S)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate

Details

• Internal ID: 1ad450eb-b5a4-4322-87c7-e989a39ad661
• 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)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (1R,3aS,5aR,5bR,9S,11aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-9-[(2S,3S,5S)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
• InChI: InChI=1S/C48H78O21/c1-21(2)22-10-15-45(40(60)69-48(63)39(59)36(56)33(53)26(67-48)20-64-46(61)37(57)34(54)31(51)24(18-49)65-46)17-16-43(6)23(30(22)45)8-9-28-42(5)13-12-29(41(3,4)27(42)11-14-44(28,43)7)68-47(62)38(58)35(55)32(52)25(19-50)66-47/h22-39,49-59,61-63H,1,8-20H2,2-7H3/t22-,23?,24?,25?,26?,27?,28?,29-,30+,31+,32+,33+,34?,35?,36?,37-,38-,39-,42-,43+,44+,45-,46-,47+,48+/m0/s1
• InChI Key: MCSQDKOBEWFDIF-RSVXYOLHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₇₈O₂₁
• Molecular Weight: 991.10 g/mol
• Exact Mass: 990.50355949 g/mol
• Topological Polar Surface Area (TPSA): 356.00 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): -2.04
• H-Bond Acceptor: 21
• H-Bond Donor: 14
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7829	78.29%
Caco-2	-	0.8762	87.62%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8118	81.18%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8370	83.70%
OATP1B3 inhibitior	-	0.2284	22.84%
MATE1 inhibitior	-	0.9412	94.12%
OCT2 inhibitior	-	0.7526	75.26%
BSEP inhibitior	+	0.7585	75.85%
P-glycoprotein inhibitior	+	0.7470	74.70%
P-glycoprotein substrate	+	0.5364	53.64%
CYP3A4 substrate	+	0.7236	72.36%
CYP2C9 substrate	-	0.8054	80.54%
CYP2D6 substrate	-	0.8410	84.10%
CYP3A4 inhibition	-	0.9169	91.69%
CYP2C9 inhibition	-	0.8139	81.39%
CYP2C19 inhibition	-	0.8346	83.46%
CYP2D6 inhibition	-	0.9293	92.93%
CYP1A2 inhibition	-	0.8381	83.81%
CYP2C8 inhibition	+	0.7423	74.23%
CYP inhibitory promiscuity	-	0.8879	88.79%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6571	65.71%
Eye corrosion	-	0.9868	98.68%
Eye irritation	-	0.9019	90.19%
Skin irritation	-	0.6335	63.35%
Skin corrosion	-	0.9404	94.04%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7417	74.17%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.7801	78.01%
skin sensitisation	-	0.8769	87.69%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	-	0.7474	74.74%
Acute Oral Toxicity (c)	III	0.5766	57.66%
Estrogen receptor binding	+	0.7826	78.26%
Androgen receptor binding	+	0.7725	77.25%
Thyroid receptor binding	+	0.5141	51.41%
Glucocorticoid receptor binding	+	0.7042	70.42%
Aromatase binding	+	0.6239	62.39%
PPAR gamma	+	0.7767	77.67%
Honey bee toxicity	-	0.6265	62.65%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9846	98.46%

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	97.94%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.04%	98.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	92.72%	92.94%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.17%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.63%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.01%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.74%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	88.09%	97.79%
CHEMBL226	P30542	Adenosine A1 receptor	88.05%	95.93%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.86%	95.50%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	87.44%	93.04%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.24%	96.77%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	87.18%	91.24%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.38%	95.89%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	85.93%	92.86%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.65%	94.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.63%	95.89%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.24%	96.61%
CHEMBL4040	P28482	MAP kinase ERK2	83.44%	83.82%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	83.33%	82.50%
CHEMBL5028	O14672	ADAM10	83.19%	97.50%
CHEMBL3922	P50579	Methionine aminopeptidase 2	82.07%	97.28%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.69%	92.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.30%	95.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.18%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.11%	99.17%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.55%	97.14%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.42%	95.83%

Plants that contains it

• Oreopanax guatemalensis

Cross-Links

• PubChem: 162817467
• LOTUS: LTS0097751
• wikiData: Q105161414