8-[3-Hydroxy-5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-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: d8b4e736-c39c-41a8-b534-87b7a6dc9a00
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: 8-[3-hydroxy-5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-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(C(C3OC)O)OC4CCC5(C6CC=C7C8C(COC8(OC7=O)C)OC(=O)C6CC=C5C4)C)C)C)OC)O
• SMILES (Isomeric): CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(C(C3OC)O)OC4CCC5(C6CC=C7C8C(COC8(OC7=O)C)OC(=O)C6CC=C5C4)C)C)C)OC)O
• InChI: InChI=1S/C42H62O16/c1-19-33(43)27(47-6)16-30(51-19)56-35-20(2)52-31(17-28(35)48-7)57-36-21(3)53-40(34(44)37(36)49-8)54-23-13-14-41(4)22(15-23)9-10-24-26(41)12-11-25-32-29(55-38(24)45)18-50-42(32,5)58-39(25)46/h9,11,19-21,23-24,26-37,40,43-44H,10,12-18H2,1-8H3
• InChI Key: GFGOAZVLUCHIET-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₆₂O₁₆
• Molecular Weight: 822.90 g/mol
• Exact Mass: 822.40378589 g/mol
• Topological Polar Surface Area (TPSA): 185.00 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.84
• H-Bond Acceptor: 16
• H-Bond Donor: 2
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9815	98.15%
Caco-2	-	0.8634	86.34%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.8729	87.29%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8631	86.31%
OATP1B3 inhibitior	+	0.9596	95.96%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5918	59.18%
BSEP inhibitior	+	0.9338	93.38%
P-glycoprotein inhibitior	+	0.7571	75.71%
P-glycoprotein substrate	+	0.7101	71.01%
CYP3A4 substrate	+	0.7470	74.70%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8931	89.31%
CYP3A4 inhibition	-	0.8570	85.70%
CYP2C9 inhibition	-	0.9106	91.06%
CYP2C19 inhibition	-	0.9662	96.62%
CYP2D6 inhibition	-	0.9572	95.72%
CYP1A2 inhibition	-	0.8729	87.29%
CYP2C8 inhibition	+	0.6913	69.13%
CYP inhibitory promiscuity	-	0.9426	94.26%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.4498	44.98%
Eye corrosion	-	0.9895	98.95%
Eye irritation	-	0.9127	91.27%
Skin irritation	-	0.5333	53.33%
Skin corrosion	-	0.9313	93.13%
Ames mutagenesis	-	0.6954	69.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7061	70.61%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	-	0.6052	60.52%
skin sensitisation	-	0.9051	90.51%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.7531	75.31%
Acute Oral Toxicity (c)	I	0.5253	52.53%
Estrogen receptor binding	+	0.8180	81.80%
Androgen receptor binding	+	0.7230	72.30%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.7420	74.20%
Aromatase binding	+	0.6482	64.82%
PPAR gamma	+	0.7748	77.48%
Honey bee toxicity	-	0.5879	58.79%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9744	97.44%

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	99.61%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.06%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.95%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.24%	89.00%
CHEMBL2581	P07339	Cathepsin D	92.86%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.47%	97.25%
CHEMBL1914	P06276	Butyrylcholinesterase	91.78%	95.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.41%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.13%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.05%	100.00%
CHEMBL255	P29275	Adenosine A2b receptor	87.31%	98.59%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.19%	97.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.82%	94.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	86.19%	97.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.07%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.70%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.51%	86.33%
CHEMBL3714130	P46095	G-protein coupled receptor 6	85.45%	97.36%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.58%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.26%	94.45%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.57%	92.62%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.68%	95.71%
CHEMBL5028	O14672	ADAM10	81.61%	97.50%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	80.51%	83.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.05%	91.07%

Plants that contains it

• Vincetoxicum atratum

Cross-Links

• PubChem: 73809369
• LOTUS: LTS0170693
• wikiData: Q105007531