1-[2-[2-[4a-hydroxy-6-[4-hydroxy-5-[4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-8a-methyl-2-oxo-5,6,7,8-tetrahydro-1H-naphthalen-1-yl]-1-benzoyloxyethyl]-1-hydroxy-2-methyl-3-oxocyclopentyl]ethyl benzoate

Details

• Internal ID: daae163e-aba2-40f2-9926-0c248b39fa70
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: 1-[2-[2-[4a-hydroxy-6-[4-hydroxy-5-[4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-8a-methyl-2-oxo-5,6,7,8-tetrahydro-1H-naphthalen-1-yl]-1-benzoyloxyethyl]-1-hydroxy-2-methyl-3-oxocyclopentyl]ethyl benzoate
• InChI: InChI=1S/C61H84O23/c1-31-52(82-47-27-41(73-7)53(32(2)76-47)83-48-28-42(74-8)54(33(3)77-48)84-57-51(68)50(67)49(66)43(30-62)80-57)40(64)26-46(75-31)79-37-19-22-58(5)38(39(63)20-23-60(58,71)29-37)25-45(81-56(70)36-17-13-10-14-18-36)59(6)44(65)21-24-61(59,72)34(4)78-55(69)35-15-11-9-12-16-35/h9-18,20,23,31-34,37-38,40-43,45-54,57,62,64,66-68,71-72H,19,21-22,24-30H2,1-8H3
• InChI Key: RDROSAVANQUSIL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₁H₈₄O₂₃
• Molecular Weight: 1185.30 g/mol
• Exact Mass: 1184.54033892 g/mol
• Topological Polar Surface Area (TPSA): 321.00 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.76
• H-Bond Acceptor: 23
• H-Bond Donor: 7
• Rotatable Bonds: 19

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6693	66.93%
Caco-2	-	0.8603	86.03%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.7281	72.81%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8218	82.18%
OATP1B3 inhibitior	+	0.8952	89.52%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.9872	98.72%
P-glycoprotein inhibitior	+	0.7455	74.55%
P-glycoprotein substrate	+	0.7364	73.64%
CYP3A4 substrate	+	0.7424	74.24%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8914	89.14%
CYP3A4 inhibition	-	0.7290	72.90%
CYP2C9 inhibition	-	0.9220	92.20%
CYP2C19 inhibition	-	0.9292	92.92%
CYP2D6 inhibition	-	0.9558	95.58%
CYP1A2 inhibition	-	0.9008	90.08%
CYP2C8 inhibition	+	0.7377	73.77%
CYP inhibitory promiscuity	-	0.9629	96.29%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6681	66.81%
Eye corrosion	-	0.9923	99.23%
Eye irritation	-	0.8979	89.79%
Skin irritation	-	0.6509	65.09%
Skin corrosion	-	0.9479	94.79%
Ames mutagenesis	-	0.5979	59.79%
Human Ether-a-go-go-Related Gene inhibition	+	0.7757	77.57%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.9343	93.43%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.9138	91.38%
Acute Oral Toxicity (c)	I	0.5692	56.92%
Estrogen receptor binding	+	0.7142	71.42%
Androgen receptor binding	+	0.7577	75.77%
Thyroid receptor binding	+	0.7116	71.16%
Glucocorticoid receptor binding	+	0.8069	80.69%
Aromatase binding	+	0.6644	66.44%
PPAR gamma	+	0.8258	82.58%
Honey bee toxicity	-	0.6438	64.38%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9742	97.42%

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	99.13%	91.11%
CHEMBL4072	P07858	Cathepsin B	97.73%	93.67%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.28%	85.14%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	95.39%	94.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.35%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.72%	96.09%
CHEMBL220	P22303	Acetylcholinesterase	94.09%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.22%	97.09%
CHEMBL2581	P07339	Cathepsin D	91.96%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.00%	99.23%
CHEMBL4302	P08183	P-glycoprotein 1	90.52%	92.98%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.38%	95.56%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	88.40%	83.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.73%	92.62%
CHEMBL5028	O14672	ADAM10	86.07%	97.50%
CHEMBL1914	P06276	Butyrylcholinesterase	85.84%	95.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.72%	100.00%
CHEMBL1951	P21397	Monoamine oxidase A	84.74%	91.49%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.53%	97.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.90%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.64%	95.89%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.90%	94.62%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.18%	96.47%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.74%	97.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.48%	99.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.36%	100.00%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	80.10%	94.97%

Plants that contains it

• Schisandra henryi

Cross-Links

• PubChem: 85150748
• LOTUS: LTS0246596
• wikiData: Q105343061