7-Hydroxy-8-[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(21),10-dien-14-one

Details

• Internal ID: 06c8ea41-5231-41c0-b080-34307d0f2dfe
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: 7-hydroxy-8-[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(21),10-dien-14-one
• SMILES (Canonical): CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4CC5=CCC6C(C5(CC4O)C)CCC7=COC8(C7C(CO8)OC6=O)C)C)C)OC)O
• SMILES (Isomeric): CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4CC5=CCC6C(C5(CC4O)C)CCC7=COC8(C7C(CO8)OC6=O)C)C)C)OC)O
• InChI: InChI=1S/C42H64O15/c1-20-37(44)29(46-6)14-34(51-20)56-39-22(3)53-35(16-31(39)48-8)57-38-21(2)52-33(15-30(38)47-7)54-28-13-24-10-11-25-26(41(24,4)17-27(28)43)12-9-23-18-49-42(5)36(23)32(19-50-42)55-40(25)45/h10,18,20-22,25-39,43-44H,9,11-17,19H2,1-8H3
• InChI Key: BOCRVBHCAQGQNQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₆₄O₁₅
• Molecular Weight: 808.90 g/mol
• Exact Mass: 808.42452133 g/mol
• Topological Polar Surface Area (TPSA): 168.00 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 3.66
• H-Bond Acceptor: 15
• 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	+	0.9872	98.72%
Caco-2	-	0.8646	86.46%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.8323	83.23%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8441	84.41%
OATP1B3 inhibitior	+	0.9719	97.19%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.9683	96.83%
P-glycoprotein inhibitior	+	0.7565	75.65%
P-glycoprotein substrate	+	0.7449	74.49%
CYP3A4 substrate	+	0.7347	73.47%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8858	88.58%
CYP3A4 inhibition	-	0.8476	84.76%
CYP2C9 inhibition	-	0.9148	91.48%
CYP2C19 inhibition	-	0.9613	96.13%
CYP2D6 inhibition	-	0.9445	94.45%
CYP1A2 inhibition	-	0.8823	88.23%
CYP2C8 inhibition	+	0.5797	57.97%
CYP inhibitory promiscuity	-	0.9502	95.02%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.4604	46.04%
Eye corrosion	-	0.9902	99.02%
Eye irritation	-	0.9158	91.58%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9385	93.85%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7337	73.37%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	+	0.5448	54.48%
skin sensitisation	-	0.8945	89.45%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.5839	58.39%
Acute Oral Toxicity (c)	I	0.5334	53.34%
Estrogen receptor binding	+	0.7979	79.79%
Androgen receptor binding	+	0.7241	72.41%
Thyroid receptor binding	-	0.5164	51.64%
Glucocorticoid receptor binding	+	0.7613	76.13%
Aromatase binding	+	0.6529	65.29%
PPAR gamma	+	0.7622	76.22%
Honey bee toxicity	-	0.6092	60.92%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9456	94.56%

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	98.66%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.15%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.46%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.36%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.90%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.22%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.53%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.38%	99.23%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.86%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.31%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.10%	95.56%
CHEMBL2581	P07339	Cathepsin D	87.46%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.70%	96.77%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.66%	97.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.28%	97.25%
CHEMBL5255	O00206	Toll-like receptor 4	85.48%	92.50%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.02%	95.50%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	84.70%	97.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.65%	94.00%
CHEMBL226	P30542	Adenosine A1 receptor	84.02%	95.93%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	82.79%	95.71%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.74%	92.62%
CHEMBL255	P29275	Adenosine A2b receptor	80.38%	98.59%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.29%	86.33%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.18%	94.33%

Plants that contains it

• Vincetoxicum amplexicaule
• Vincetoxicum atratum

Cross-Links

• PubChem: 72779524
• LOTUS: LTS0045197
• wikiData: Q104939167