[(2R,3S,5S)-6-[[(2S,3S,5S)-6-(acetyloxymethyl)-2,3,4-trihydroxy-5-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-2,3,4,5-tetrahydroxyoxan-2-yl] (4R,6aR,6bR,9R,10S,12aR,14aR)-10-[(3S,4S,5S,6R)-2-[(3R,4R,5R)-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-4,4a,5,6,6a,7,8,8a,10,11,12,13,14,14a-tetradecahydro-3H-picene-4-carboxylate

Details

• Internal ID: 26723595-352e-4925-9646-1e7dcb90e7b0
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [(2R,3S,5S)-6-[[(2S,3S,5S)-6-(acetyloxymethyl)-2,3,4-trihydroxy-5-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-2,3,4,5-tetrahydroxyoxan-2-yl] (4R,6aR,6bR,9R,10S,12aR,14aR)-10-[(3S,4S,5S,6R)-2-[(3R,4R,5R)-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-4,4a,5,6,6a,7,8,8a,10,11,12,13,14,14a-tetradecahydro-3H-picene-4-carboxylate
• InChI: InChI=1S/C61H98O29/c1-25-39(65)43(69)46(72)53(83-25)84-48-35(22-81-27(3)63)87-59(78,50(75)47(48)73)82-23-34-42(68)45(71)49(74)60(79,86-34)90-52(77)30-19-54(4,5)18-29-28(30)12-16-57(8)31(29)10-11-37-55(6)15-14-38(56(7,24-62)36(55)13-17-58(37,57)9)89-61(51(76)44(70)40(66)26(2)85-61)88-33-21-80-20-32(64)41(33)67/h18,25-26,28,30-51,53,62,64-76,78-79H,10-17,19-24H2,1-9H3/t25-,26-,28?,30-,31-,32-,33-,34?,35?,36?,37?,38+,39-,40-,41-,42-,43+,44+,45?,46+,47?,48-,49+,50+,51+,53?,55+,56+,57-,58-,59+,60-,61?/m1/s1
• InChI Key: KUHDABLCFRGUKA-XUPIQZGOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₁H₉₈O₂₉
• Molecular Weight: 1295.40 g/mol
• Exact Mass: 1294.61937708 g/mol
• Topological Polar Surface Area (TPSA): 459.00 Ų
• XlogP: -2.50
• Atomic LogP (AlogP): -3.48
• H-Bond Acceptor: 29
• H-Bond Donor: 16
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8530	85.30%
Caco-2	-	0.8648	86.48%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.8536	85.36%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8096	80.96%
OATP1B3 inhibitior	-	0.2938	29.38%
MATE1 inhibitior	-	0.9812	98.12%
OCT2 inhibitior	-	0.6026	60.26%
BSEP inhibitior	+	0.9627	96.27%
P-glycoprotein inhibitior	+	0.7436	74.36%
P-glycoprotein substrate	+	0.7793	77.93%
CYP3A4 substrate	+	0.7560	75.60%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8792	87.92%
CYP3A4 inhibition	-	0.6907	69.07%
CYP2C9 inhibition	-	0.8436	84.36%
CYP2C19 inhibition	-	0.8863	88.63%
CYP2D6 inhibition	-	0.9379	93.79%
CYP1A2 inhibition	-	0.8692	86.92%
CYP2C8 inhibition	+	0.8291	82.91%
CYP inhibitory promiscuity	-	0.9758	97.58%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5774	57.74%
Eye corrosion	-	0.9860	98.60%
Eye irritation	-	0.8973	89.73%
Skin irritation	-	0.6543	65.43%
Skin corrosion	-	0.9393	93.93%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7781	77.81%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	-	0.6677	66.77%
skin sensitisation	-	0.8679	86.79%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	-	0.7573	75.73%
Acute Oral Toxicity (c)	III	0.7287	72.87%
Estrogen receptor binding	+	0.7113	71.13%
Androgen receptor binding	+	0.7702	77.02%
Thyroid receptor binding	+	0.6856	68.56%
Glucocorticoid receptor binding	+	0.7889	78.89%
Aromatase binding	+	0.6951	69.51%
PPAR gamma	+	0.8166	81.66%
Honey bee toxicity	-	0.6218	62.18%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9560	95.60%

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	98.26%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.90%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.18%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.14%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.65%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.59%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.78%	86.33%
CHEMBL2581	P07339	Cathepsin D	90.32%	98.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.84%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	89.10%	95.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.67%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.25%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.63%	96.61%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.46%	93.04%
CHEMBL2096618	P11274	Bcr/Abl fusion protein	84.35%	85.83%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.28%	92.94%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	84.20%	95.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.80%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.26%	95.56%
CHEMBL3714130	P46095	G-protein coupled receptor 6	82.97%	97.36%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	82.43%	92.86%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.96%	86.92%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.62%	96.90%
CHEMBL5028	O14672	ADAM10	81.43%	97.50%
CHEMBL5103	Q969S8	Histone deacetylase 10	81.20%	90.08%

Plants that contains it

• Oreopanax guatemalensis

Cross-Links

• PubChem: 162869496
• LOTUS: LTS0186438
• wikiData: Q105146147