15-Hydroxy-6-[5-[5-[5-[4-hydroxy-5-(4-hydroxy-3-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-9,13,18-trimethyl-19,20-dioxapentacyclo[10.7.1.01,10.04,9.013,17]icosan-14-one

Details

• Internal ID: c58b93e1-4f81-427c-b94c-5391be8029e9
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: 15-hydroxy-6-[5-[5-[5-[4-hydroxy-5-(4-hydroxy-3-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-9,13,18-trimethyl-19,20-dioxapentacyclo[10.7.1.01,10.04,9.013,17]icosan-14-one
• SMILES (Canonical): CC1CC(C(C(O1)OC2C(OC(CC2O)OC3C(OC(CC3OC)OC4C(OC(CC4OC)OC5C(OC(CC5OC)OC6CCC7(C(C6)CCC89C7CC(O8)C1(C(CC(C1=O)O)C(O9)C)C)C)C)C)C)C)OC)O
• SMILES (Isomeric): CC1CC(C(C(O1)OC2C(OC(CC2O)OC3C(OC(CC3OC)OC4C(OC(CC4OC)OC5C(OC(CC5OC)OC6CCC7(C(C6)CCC89C7CC(O8)C1(C(CC(C1=O)O)C(O9)C)C)C)C)C)C)C)OC)O
• InChI: InChI=1S/C55H90O20/c1-25-17-34(56)50(63-12)52(64-25)73-46-27(3)65-42(20-35(46)57)70-47-29(5)67-44(22-38(47)61-10)72-49-30(6)68-45(23-39(49)62-11)71-48-28(4)66-43(21-37(48)60-9)69-32-14-15-53(7)31(18-32)13-16-55-40(53)24-41(75-55)54(8)33(26(2)74-55)19-36(58)51(54)59/h25-50,52,56-58H,13-24H2,1-12H3
• InChI Key: KBBXWHRQCAPIFR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₅H₉₀O₂₀
• Molecular Weight: 1071.30 g/mol
• Exact Mass: 1070.60254526 g/mol
• Topological Polar Surface Area (TPSA): 225.00 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 4.45
• H-Bond Acceptor: 20
• H-Bond Donor: 3
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9476	94.76%
Caco-2	-	0.8673	86.73%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6379	63.79%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8480	84.80%
OATP1B3 inhibitior	+	0.9325	93.25%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.9574	95.74%
P-glycoprotein inhibitior	+	0.7496	74.96%
P-glycoprotein substrate	+	0.6779	67.79%
CYP3A4 substrate	+	0.7484	74.84%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8357	83.57%
CYP3A4 inhibition	-	0.8947	89.47%
CYP2C9 inhibition	-	0.9356	93.56%
CYP2C19 inhibition	-	0.9205	92.05%
CYP2D6 inhibition	-	0.9506	95.06%
CYP1A2 inhibition	-	0.7853	78.53%
CYP2C8 inhibition	-	0.6096	60.96%
CYP inhibitory promiscuity	-	0.9806	98.06%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5593	55.93%
Eye corrosion	-	0.9905	99.05%
Eye irritation	-	0.9029	90.29%
Skin irritation	-	0.5868	58.68%
Skin corrosion	-	0.8946	89.46%
Ames mutagenesis	-	0.5054	50.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7492	74.92%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	-	0.8908	89.08%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.7606	76.06%
Acute Oral Toxicity (c)	I	0.4234	42.34%
Estrogen receptor binding	+	0.8290	82.90%
Androgen receptor binding	+	0.7392	73.92%
Thyroid receptor binding	+	0.5431	54.31%
Glucocorticoid receptor binding	+	0.7762	77.62%
Aromatase binding	+	0.6868	68.68%
PPAR gamma	+	0.8058	80.58%
Honey bee toxicity	-	0.5889	58.89%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.6700	67.00%
Fish aquatic toxicity	+	0.8332	83.32%

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	96.48%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.18%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.61%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.37%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.63%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.83%	100.00%
CHEMBL1914	P06276	Butyrylcholinesterase	89.11%	95.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	88.39%	97.33%
CHEMBL1902	P62942	FK506-binding protein 1A	87.07%	97.05%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.27%	92.94%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.73%	91.07%
CHEMBL1937	Q92769	Histone deacetylase 2	84.41%	94.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.00%	94.00%
CHEMBL340	P08684	Cytochrome P450 3A4	83.91%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.84%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.77%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.64%	99.23%
CHEMBL2581	P07339	Cathepsin D	83.36%	98.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.46%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.32%	95.89%
CHEMBL1871	P10275	Androgen Receptor	82.19%	96.43%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.87%	92.62%
CHEMBL5255	O00206	Toll-like receptor 4	81.83%	92.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.69%	97.14%

Plants that contains it

• Asclepias tuberosa

Cross-Links

• PubChem: 162940212
• LOTUS: LTS0252498
• wikiData: Q105138096