8-[3-Hydroxy-5-[4-hydroxy-5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1,10-diene-14,21-dione

Details

• Internal ID: 265db901-9596-4f71-95c6-418c1754e50a
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: 8-[3-hydroxy-5-[4-hydroxy-5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1,10-diene-14,21-dione
• SMILES (Canonical): CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3O)OC4C(OC(C(C4OC)O)OC5CCC6(C7CC=C8C9C(COC9(OC8=O)C)OC(=O)C7CC=C6C5)C)C)C)C)OC)O
• SMILES (Isomeric): CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3O)OC4C(OC(C(C4OC)O)OC5CCC6(C7CC=C8C9C(COC9(OC8=O)C)OC(=O)C7CC=C6C5)C)C)C)C)OC)O
• InChI: InChI=1S/C48H72O19/c1-21-38(50)31(54-7)18-35(58-21)65-41-23(3)60-36(19-32(41)55-8)64-40-22(2)59-34(17-30(40)49)66-42-24(4)61-46(39(51)43(42)56-9)62-26-14-15-47(5)25(16-26)10-11-27-29(47)13-12-28-37-33(63-44(27)52)20-57-48(37,6)67-45(28)53/h10,12,21-24,26-27,29-43,46,49-51H,11,13-20H2,1-9H3
• InChI Key: HDAXUGQAZNEDRK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₇₂O₁₉
• Molecular Weight: 953.10 g/mol
• Exact Mass: 952.46678006 g/mol
• Topological Polar Surface Area (TPSA): 224.00 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 2.72
• H-Bond Acceptor: 19
• H-Bond Donor: 3
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9849	98.49%
Caco-2	-	0.8674	86.74%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8531	85.31%
OATP2B1 inhibitior	-	0.8721	87.21%
OATP1B1 inhibitior	+	0.8566	85.66%
OATP1B3 inhibitior	+	0.9765	97.65%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6168	61.68%
BSEP inhibitior	+	0.9720	97.20%
P-glycoprotein inhibitior	+	0.7506	75.06%
P-glycoprotein substrate	+	0.7394	73.94%
CYP3A4 substrate	+	0.7497	74.97%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8931	89.31%
CYP3A4 inhibition	-	0.8053	80.53%
CYP2C9 inhibition	-	0.9040	90.40%
CYP2C19 inhibition	-	0.9701	97.01%
CYP2D6 inhibition	-	0.9563	95.63%
CYP1A2 inhibition	-	0.9054	90.54%
CYP2C8 inhibition	+	0.6952	69.52%
CYP inhibitory promiscuity	-	0.9656	96.56%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Danger	0.4368	43.68%
Eye corrosion	-	0.9898	98.98%
Eye irritation	-	0.9050	90.50%
Skin irritation	+	0.5239	52.39%
Skin corrosion	-	0.9314	93.14%
Ames mutagenesis	-	0.6854	68.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7456	74.56%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	-	0.5802	58.02%
skin sensitisation	-	0.9039	90.39%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.9778	97.78%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.7678	76.78%
Acute Oral Toxicity (c)	I	0.6111	61.11%
Estrogen receptor binding	+	0.8414	84.14%
Androgen receptor binding	+	0.7364	73.64%
Thyroid receptor binding	+	0.5389	53.89%
Glucocorticoid receptor binding	+	0.7986	79.86%
Aromatase binding	+	0.6986	69.86%
PPAR gamma	+	0.8232	82.32%
Honey bee toxicity	-	0.5884	58.84%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9614	96.14%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.84%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.25%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.20%	96.09%
CHEMBL1914	P06276	Butyrylcholinesterase	97.32%	95.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.60%	89.00%
CHEMBL2581	P07339	Cathepsin D	92.79%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.71%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.41%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.07%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.54%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.24%	94.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.41%	97.14%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	87.36%	97.33%
CHEMBL3714130	P46095	G-protein coupled receptor 6	86.40%	97.36%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.70%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.29%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.17%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.76%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.71%	92.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.19%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.02%	99.23%
CHEMBL5028	O14672	ADAM10	82.69%	97.50%
CHEMBL255	P29275	Adenosine A2b receptor	82.17%	98.59%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	81.57%	83.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.51%	91.07%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.64%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.56%	92.94%

Plants that contains it

• Vincetoxicum stauntonii

Cross-Links

• PubChem: 162938791
• LOTUS: LTS0165242
• wikiData: Q105026242