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4-[6-hydroxy-7-[4-methoxy-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-2,4b-dimethyl-1-oxo-4,4a,5,6,7,8,10,10a-octahydro-3H-phenanthren-2-yl]-5-methoxy-5-methylfuran-2-one

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 1c24f0c3-a619-45df-b70c-0e240b1500af
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name 4-[6-hydroxy-7-[4-methoxy-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-2,4b-dimethyl-1-oxo-4,4a,5,6,7,8,10,10a-octahydro-3H-phenanthren-2-yl]-5-methoxy-5-methylfuran-2-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C49H76O20/c1-22-42(66-37-17-31(58-8)43(23(2)62-37)67-38-18-32(59-9)44(24(3)63-38)68-46-41(55)40(54)39(53)33(21-50)65-46)30(57-7)16-36(61-22)64-29-15-25-11-12-26-27(48(25,5)20-28(29)51)13-14-47(4,45(26)56)34-19-35(52)69-49(34,6)60-10/h11,19,22-24,26-33,36-44,46,50-51,53-55H,12-18,20-21H2,1-10H3
InChI Key FVXCIYJVTFBSEL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C49H76O20
Molecular Weight 985.10 g/mol
Exact Mass 984.49299481 g/mol
Topological Polar Surface Area (TPSA) 255.00 Ų
XlogP 0.80
Atomic LogP (AlogP) 1.72
H-Bond Acceptor 20
H-Bond Donor 5
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-[6-hydroxy-7-[4-methoxy-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-2,4b-dimethyl-1-oxo-4,4a,5,6,7,8,10,10a-octahydro-3H-phenanthren-2-yl]-5-methoxy-5-methylfuran-2-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8943 89.43%
Caco-2 - 0.8672 86.72%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.8443 84.43%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8155 81.55%
OATP1B3 inhibitior + 0.9571 95.71%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9454 94.54%
P-glycoprotein inhibitior + 0.7495 74.95%
P-glycoprotein substrate + 0.6650 66.50%
CYP3A4 substrate + 0.7399 73.99%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8886 88.86%
CYP3A4 inhibition - 0.7903 79.03%
CYP2C9 inhibition - 0.8952 89.52%
CYP2C19 inhibition - 0.9358 93.58%
CYP2D6 inhibition - 0.9470 94.70%
CYP1A2 inhibition - 0.9232 92.32%
CYP2C8 inhibition + 0.6724 67.24%
CYP inhibitory promiscuity - 0.9352 93.52%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4817 48.17%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.9044 90.44%
Skin irritation + 0.5176 51.76%
Skin corrosion - 0.9371 93.71%
Ames mutagenesis - 0.7870 78.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7408 74.08%
Micronuclear - 0.7400 74.00%
Hepatotoxicity - 0.6446 64.46%
skin sensitisation - 0.9246 92.46%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity + 0.4757 47.57%
Acute Oral Toxicity (c) I 0.7765 77.65%
Estrogen receptor binding + 0.8137 81.37%
Androgen receptor binding + 0.7593 75.93%
Thyroid receptor binding + 0.6185 61.85%
Glucocorticoid receptor binding + 0.7991 79.91%
Aromatase binding + 0.6543 65.43%
PPAR gamma + 0.8332 83.32%
Honey bee toxicity - 0.5926 59.26%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9506 95.06%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
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 98.56% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.96% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 96.59% 95.93%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.60% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.22% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.38% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.85% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.52% 95.89%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.42% 96.61%
CHEMBL2581 P07339 Cathepsin D 89.97% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.02% 95.56%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 87.49% 97.33%
CHEMBL5255 O00206 Toll-like receptor 4 86.03% 92.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.80% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.30% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.64% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.28% 94.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.24% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.07% 97.14%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.82% 94.33%
CHEMBL1871 P10275 Androgen Receptor 81.90% 96.43%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.67% 96.77%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.05% 86.33%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Vincetoxicum atratum

Cross-Links

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PubChem 74410401
LOTUS LTS0241157
wikiData Q105002934