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Desmethylalborixin

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 e35ee732-82f0-4d40-81d1-9056ad793d78
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > C-glycosyl compounds
IUPAC Name (2R)-2-[(2S,3S,6R)-6-[(2R,3S)-3-[(2R,5S,6R)-6-[[(2R,3S,5R,6R)-6-[(R)-[(2S,5S)-5-[(2R,3R,5S)-5-[(2R,5R,6S)-6-ethyl-5-hydroxy-5-methyloxan-2-yl]-2-hydroxy-3,5-dimethyloxolan-2-yl]-5-methyloxolan-2-yl]-hydroxymethyl]-6-hydroxy-3,5-dimethyloxan-2-yl]methyl]-6-hydroxy-5-methyloxan-2-yl]-2-hydroxybutyl]-3-methyloxan-2-yl]propanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C47H82O14/c1-12-37-42(9,52)19-18-38(57-37)43(10)23-29(6)47(55,61-43)44(11)20-17-35(58-44)40(49)46(54)28(5)21-26(3)36(60-46)24-45(53)27(4)14-16-34(59-45)30(7)33(48)22-32-15-13-25(2)39(56-32)31(8)41(50)51/h25-40,48-49,52-55H,12-24H2,1-11H3,(H,50,51)/t25-,26-,27-,28+,29+,30-,31+,32+,33+,34+,35-,36+,37-,38+,39-,40+,42+,43-,44-,45+,46+,47+/m0/s1
InChI Key XSBSGLXIQBCTKN-SARHNJKISA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C47H82O14
Molecular Weight 871.10 g/mol
Exact Mass 870.57045729 g/mol
Topological Polar Surface Area (TPSA) 214.00 Ų
XlogP 5.20
Atomic LogP (AlogP) 5.43
H-Bond Acceptor 13
H-Bond Donor 7
Rotatable Bonds 13

Synonyms

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36505-48-3
X-206
CHEBI:80126
Q27149260

2D Structure

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2D Structure of Desmethylalborixin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8936 89.36%
Caco-2 - 0.8780 87.80%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.8103 81.03%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8230 82.30%
OATP1B3 inhibitior - 0.2637 26.37%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.6505 65.05%
P-glycoprotein inhibitior + 0.7582 75.82%
P-glycoprotein substrate + 0.7145 71.45%
CYP3A4 substrate + 0.7263 72.63%
CYP2C9 substrate - 0.6021 60.21%
CYP2D6 substrate - 0.8801 88.01%
CYP3A4 inhibition - 0.6958 69.58%
CYP2C9 inhibition - 0.8679 86.79%
CYP2C19 inhibition - 0.8424 84.24%
CYP2D6 inhibition - 0.9533 95.33%
CYP1A2 inhibition - 0.9089 90.89%
CYP2C8 inhibition + 0.7826 78.26%
CYP inhibitory promiscuity - 0.9483 94.83%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6287 62.87%
Eye corrosion - 0.9916 99.16%
Eye irritation - 0.9060 90.60%
Skin irritation - 0.5516 55.16%
Skin corrosion - 0.9076 90.76%
Ames mutagenesis - 0.5854 58.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7409 74.09%
Micronuclear - 0.8500 85.00%
Hepatotoxicity + 0.6250 62.50%
skin sensitisation - 0.8845 88.45%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.6444 64.44%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.5515 55.15%
Acute Oral Toxicity (c) II 0.4635 46.35%
Estrogen receptor binding + 0.7831 78.31%
Androgen receptor binding + 0.7458 74.58%
Thyroid receptor binding - 0.5406 54.06%
Glucocorticoid receptor binding + 0.7671 76.71%
Aromatase binding + 0.6513 65.13%
PPAR gamma + 0.7863 78.63%
Honey bee toxicity - 0.7117 71.17%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9548 95.48%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.82% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 97.21% 90.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.98% 97.25%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 94.61% 96.38%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.99% 97.09%
CHEMBL2094135 Q96BI3 Gamma-secretase 92.91% 98.05%
CHEMBL206 P03372 Estrogen receptor alpha 92.84% 97.64%
CHEMBL2581 P07339 Cathepsin D 92.36% 98.95%
CHEMBL5255 O00206 Toll-like receptor 4 91.67% 92.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.20% 89.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 91.08% 96.47%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 90.64% 96.95%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 89.30% 95.58%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.54% 93.56%
CHEMBL220 P22303 Acetylcholinesterase 87.11% 94.45%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.79% 97.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.67% 91.11%
CHEMBL340 P08684 Cytochrome P450 3A4 85.70% 91.19%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.52% 95.50%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.19% 85.14%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 85.02% 92.29%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.75% 96.21%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.11% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.50% 99.23%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.24% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 82.20% 97.79%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.40% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.88% 86.33%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 80.64% 97.31%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.54% 98.33%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 80.46% 95.71%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.31% 96.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.20% 82.50%

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.
There are no matching plants.

Cross-Links

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PubChem 9854219
LOTUS LTS0092029
wikiData Q27149260