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6-Methoxymusizin 8-O-[b-D-glucopyranosyl-(1->6)-b-D-glucopyranosyl-(1->3)-b-D-glucopyranosyl-(1->6)-b-D-glucopyranoside]

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 feb7610d-932f-416d-bf70-fe499de8c8b2
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name 1-[8-[6-[[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methylnaphthalen-2-yl]ethanone
SMILES (Canonical) CC1=CC2=CC(=CC(=C2C(=C1C(=O)C)O)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O)O)O)O)O)OC
SMILES (Isomeric) CC1=CC2=CC(=CC(=C2C(=C1C(=O)C)O)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O)O)O)O)O)OC
InChI InChI=1S/C38H54O24/c1-11-4-13-5-14(54-3)6-15(21(13)26(46)20(11)12(2)41)57-37-31(51)28(48)23(43)18(60-37)10-56-36-33(53)34(25(45)17(8-40)59-36)62-38-32(52)29(49)24(44)19(61-38)9-55-35-30(50)27(47)22(42)16(7-39)58-35/h4-6,16-19,22-25,27-40,42-53H,7-10H2,1-3H3
InChI Key VCHBPQZDLAWBAE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H54O24
Molecular Weight 894.80 g/mol
Exact Mass 894.30050258 g/mol
Topological Polar Surface Area (TPSA) 383.00 Ų
XlogP -4.70
Atomic LogP (AlogP) -6.28
H-Bond Acceptor 24
H-Bond Donor 14
Rotatable Bonds 14

Synonyms

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1-(8-{[6-({[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-1-hydroxy-6-methoxy-3-methylnaphthalen-2-yl)ethan-1-one
1-[8-[6-[[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxy-6-methoxy-3-methylnaphthalen-2-yl]ethanone
6-Methoxymusizin 8-O-[b-D-glucopyranosyl-(1->6)-b-D-glucopyranosyl-(1->3)-b-D-glucopyranosyl-(1->6)-b-D-glucopyranoside]

2D Structure

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2D Structure of 6-Methoxymusizin 8-O-[b-D-glucopyranosyl-(1->6)-b-D-glucopyranosyl-(1->3)-b-D-glucopyranosyl-(1->6)-b-D-glucopyranoside]

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6438 64.38%
Caco-2 - 0.8724 87.24%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.4956 49.56%
OATP2B1 inhibitior - 0.8661 86.61%
OATP1B1 inhibitior + 0.8374 83.74%
OATP1B3 inhibitior + 0.9658 96.58%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8794 87.94%
P-glycoprotein inhibitior + 0.6926 69.26%
P-glycoprotein substrate - 0.5967 59.67%
CYP3A4 substrate + 0.6461 64.61%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8576 85.76%
CYP3A4 inhibition - 0.9611 96.11%
CYP2C9 inhibition - 0.9472 94.72%
CYP2C19 inhibition - 0.9245 92.45%
CYP2D6 inhibition - 0.9420 94.20%
CYP1A2 inhibition - 0.9014 90.14%
CYP2C8 inhibition + 0.6164 61.64%
CYP inhibitory promiscuity - 0.8280 82.80%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6867 68.67%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9046 90.46%
Skin irritation - 0.8519 85.19%
Skin corrosion - 0.9664 96.64%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7557 75.57%
Micronuclear + 0.5633 56.33%
Hepatotoxicity - 0.6934 69.34%
skin sensitisation - 0.9185 91.85%
Respiratory toxicity - 0.6444 64.44%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity - 0.6000 60.00%
Nephrotoxicity - 0.7447 74.47%
Acute Oral Toxicity (c) III 0.7088 70.88%
Estrogen receptor binding + 0.8111 81.11%
Androgen receptor binding + 0.5398 53.98%
Thyroid receptor binding + 0.5535 55.35%
Glucocorticoid receptor binding + 0.6332 63.32%
Aromatase binding + 0.6276 62.76%
PPAR gamma + 0.7266 72.66%
Honey bee toxicity - 0.7774 77.74%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.6682 66.82%

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 99.37% 91.11%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 94.84% 96.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.14% 94.00%
CHEMBL3401 O75469 Pregnane X receptor 93.94% 94.73%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.93% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.37% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.49% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.74% 99.17%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.35% 99.15%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.20% 96.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.89% 89.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 85.10% 97.36%
CHEMBL4581 P52732 Kinesin-like protein 1 84.71% 93.18%
CHEMBL4208 P20618 Proteasome component C5 83.71% 90.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.35% 95.50%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 82.13% 86.92%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 81.13% 97.21%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.89% 95.56%

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.
Senna tora

Cross-Links

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PubChem 85238177
LOTUS LTS0161313
wikiData Q105283690