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Viscumneoside IV

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 cb0ab920-e7ec-4e47-b0ee-9c8e59da09be
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
IUPAC Name 3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxyoxan-2-yl]methoxy]pentanoic acid
SMILES (Canonical) CC(CC(=O)O)(CC(=O)OCC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)OC)C4=CC(=C(C=C4)O)OC)O)O)O)O
SMILES (Isomeric) CC(CC(=O)O)(CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)OC)C4=CC(=C(C=C4)O)OC)O)O)O)O
InChI InChI=1S/C29H32O16/c1-29(39,9-19(32)33)10-20(34)42-11-18-22(35)24(37)25(38)28(44-18)45-27-23(36)21-15(31)7-13(40-2)8-17(21)43-26(27)12-4-5-14(30)16(6-12)41-3/h4-8,18,22,24-25,28,30-31,35,37-39H,9-11H2,1-3H3,(H,32,33)/t18-,22-,24+,25-,28+,29?/m1/s1
InChI Key ZPMHWGODKDJELN-IFZGUCFQSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C29H32O16
Molecular Weight 636.60 g/mol
Exact Mass 636.16903493 g/mol
Topological Polar Surface Area (TPSA) 248.00 Ų
XlogP 0.00
Atomic LogP (AlogP) 0.23
H-Bond Acceptor 15
H-Bond Donor 7
Rotatable Bonds 11

Synonyms

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119725-29-0
Rhamnazin-3-O-(6''-hydroxymethylglutaryl)glucoside
3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxyoxan-2-yl]methoxy]pentanoic acid
DTXSID30923091
3-[6-O-(3-Hydroxy-3-methyl-4-carboxybutanoyl)-beta-D-glucopyranosyloxy]-3',7-dimethoxy-4',5-dihydroxyflavone
5-Hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4-oxo-4H-1-benzopyran-3-yl 6-O-(4-carboxy-3-hydroxy-3-methylbutanoyl)hexopyranoside
Pentanedioic acid, 3-hydroxy-3-methyl-, 6'-ester with 3-(beta-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4H-1-benzopyran-4-one

2D Structure

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2D Structure of Viscumneoside IV

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6402 64.02%
Caco-2 - 0.8797 87.97%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.5965 59.65%
OATP2B1 inhibitior - 0.5751 57.51%
OATP1B1 inhibitior + 0.8781 87.81%
OATP1B3 inhibitior + 0.9263 92.63%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.6987 69.87%
P-glycoprotein inhibitior + 0.6908 69.08%
P-glycoprotein substrate - 0.5345 53.45%
CYP3A4 substrate + 0.6785 67.85%
CYP2C9 substrate - 0.6425 64.25%
CYP2D6 substrate - 0.8720 87.20%
CYP3A4 inhibition - 0.8520 85.20%
CYP2C9 inhibition - 0.9479 94.79%
CYP2C19 inhibition - 0.9394 93.94%
CYP2D6 inhibition - 0.9392 93.92%
CYP1A2 inhibition - 0.8684 86.84%
CYP2C8 inhibition + 0.8452 84.52%
CYP inhibitory promiscuity - 0.9490 94.90%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6153 61.53%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9181 91.81%
Skin irritation - 0.8283 82.83%
Skin corrosion - 0.9489 94.89%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7116 71.16%
Micronuclear + 0.5900 59.00%
Hepatotoxicity - 0.6248 62.48%
skin sensitisation - 0.9217 92.17%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.9472 94.72%
Acute Oral Toxicity (c) III 0.5667 56.67%
Estrogen receptor binding + 0.7885 78.85%
Androgen receptor binding + 0.6710 67.10%
Thyroid receptor binding + 0.5230 52.30%
Glucocorticoid receptor binding + 0.7943 79.43%
Aromatase binding + 0.6709 67.09%
PPAR gamma + 0.6692 66.92%
Honey bee toxicity - 0.7847 78.47%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6049 60.49%
Fish aquatic toxicity + 0.9628 96.28%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.77% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.02% 91.11%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 97.05% 99.15%
CHEMBL2581 P07339 Cathepsin D 96.76% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.61% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.00% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.45% 99.17%
CHEMBL220 P22303 Acetylcholinesterase 95.24% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.16% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.88% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.21% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 90.84% 94.73%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 87.00% 95.64%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.90% 95.50%
CHEMBL2179 P04062 Beta-glucocerebrosidase 83.11% 85.31%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.74% 97.36%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.70% 97.09%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 80.66% 95.78%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.43% 99.23%

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.
Viscum album
Viscum coloratum

Cross-Links

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PubChem 5492426
NPASS NPC39835