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8'-Phosphoamicoumacin B

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 7f775901-49cc-4be6-a155-6eb3e2021c39
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Amino acids and derivatives > Beta amino acids and derivatives
IUPAC Name 3-amino-4-hydroxy-6-[[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]amino]-6-oxo-5-phosphonooxyhexanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C20H29N2O11P/c1-9(2)6-12(14-7-10-4-3-5-13(23)16(10)20(28)32-14)22-19(27)18(33-34(29,30)31)17(26)11(21)8-15(24)25/h3-5,9,11-12,14,17-18,23,26H,6-8,21H2,1-2H3,(H,22,27)(H,24,25)(H2,29,30,31)
InChI Key NLUHYUXAIVNNFB-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C20H29N2O11P
Molecular Weight 504.40 g/mol
Exact Mass 504.15089674 g/mol
Topological Polar Surface Area (TPSA) 226.00 Ų
XlogP -2.80
Atomic LogP (AlogP) -0.35
H-Bond Acceptor 9
H-Bond Donor 7
Rotatable Bonds 11

Synonyms

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3-amino-4-hydroxy-6-[[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]amino]-6-oxo-5-phosphonooxyhexanoic acid
3-Amino-4-hydroxy-5-((1-(8-hydroxy-1-oxo-3,4-dihydro-1H-2-benzopyran-3-yl)-3-methylbutyl)-C-hydroxycarbonimidoyl)-5-(phosphonooxy)pentanoate
3-Amino-4-hydroxy-5-{[1-(8-hydroxy-1-oxo-3,4-dihydro-1H-2-benzopyran-3-yl)-3-methylbutyl]-C-hydroxycarbonimidoyl}-5-(phosphonooxy)pentanoate
3-amino-4-hydroxy-6-((1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl)amino)-6-oxo-5-phosphonooxyhexanoic acid
RefChem:106700
CHEBI:220722

2D Structure

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2D Structure of 8'-Phosphoamicoumacin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5790 57.90%
Caco-2 - 0.8408 84.08%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.4843 48.43%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8944 89.44%
OATP1B3 inhibitior + 0.9385 93.85%
MATE1 inhibitior - 0.9046 90.46%
OCT2 inhibitior - 0.9567 95.67%
BSEP inhibitior - 0.5000 50.00%
P-glycoprotein inhibitior - 0.5668 56.68%
P-glycoprotein substrate + 0.6984 69.84%
CYP3A4 substrate + 0.6647 66.47%
CYP2C9 substrate + 0.5838 58.38%
CYP2D6 substrate - 0.8169 81.69%
CYP3A4 inhibition - 0.8474 84.74%
CYP2C9 inhibition - 0.8424 84.24%
CYP2C19 inhibition - 0.7654 76.54%
CYP2D6 inhibition - 0.8871 88.71%
CYP1A2 inhibition - 0.7291 72.91%
CYP2C8 inhibition - 0.6679 66.79%
CYP inhibitory promiscuity - 0.8867 88.67%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.5449 54.49%
Eye corrosion - 0.9796 97.96%
Eye irritation - 0.9689 96.89%
Skin irritation - 0.7842 78.42%
Skin corrosion - 0.9235 92.35%
Ames mutagenesis + 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5512 55.12%
Micronuclear + 0.8300 83.00%
Hepatotoxicity + 0.6000 60.00%
skin sensitisation - 0.8537 85.37%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity + 0.5398 53.98%
Acute Oral Toxicity (c) III 0.5656 56.56%
Estrogen receptor binding + 0.7185 71.85%
Androgen receptor binding + 0.6449 64.49%
Thyroid receptor binding + 0.5416 54.16%
Glucocorticoid receptor binding + 0.7105 71.05%
Aromatase binding + 0.5352 53.52%
PPAR gamma + 0.7651 76.51%
Honey bee toxicity - 0.8086 80.86%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6950 69.50%
Fish aquatic toxicity + 0.8814 88.14%

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
CHEMBL2581 P07339 Cathepsin D 98.45% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.79% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.79% 91.11%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 94.43% 99.15%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.31% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.01% 95.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.82% 93.56%
CHEMBL236 P41143 Delta opioid receptor 91.58% 99.35%
CHEMBL221 P23219 Cyclooxygenase-1 90.53% 90.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.41% 85.14%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 88.21% 96.38%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.39% 99.23%
CHEMBL3776 Q14790 Caspase-8 86.91% 97.06%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.33% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 85.70% 94.73%
CHEMBL5028 O14672 ADAM10 84.31% 97.50%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 84.20% 83.10%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.75% 99.17%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 83.65% 94.08%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.29% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 82.91% 91.19%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.96% 95.89%
CHEMBL1907 P15144 Aminopeptidase N 81.59% 93.31%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 81.33% 96.37%
CHEMBL3308 P55212 Caspase-6 80.55% 97.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.12% 97.14%

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 24770475
LOTUS LTS0162433
wikiData Q77569415