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Phoslactomycin C

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 6273c912-ae3c-45ac-89b7-b4e473d81104
Taxonomy Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones
IUPAC Name [3-[(1E,3E,9E)-8-(2-aminoethyl)-10-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] 3-methylbutanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H48NO10P/c1-4-23-12-13-28(33)40-26(23)14-15-30(35,16-17-31)27(41-42(36,37)38)20-24(32)10-6-5-8-22-9-7-11-25(19-22)39-29(34)18-21(2)3/h5-6,8,10,12-15,21-27,32,35H,4,7,9,11,16-20,31H2,1-3H3,(H2,36,37,38)/b8-5+,10-6+,15-14+
InChI Key NDVHWGXRHYARME-XNHNZVDCSA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C30H48NO10P
Molecular Weight 613.70 g/mol
Exact Mass 613.30158373 g/mol
Topological Polar Surface Area (TPSA) 186.00 Ų
XlogP -0.20
Atomic LogP (AlogP) 3.62
H-Bond Acceptor 9
H-Bond Donor 5
Rotatable Bonds 16

Synonyms

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122856-27-3
Phosphazomycin C1
Butanoic acid, 3-methyl-, 3-(8-(2-aminoethyl)-10-(3-ethyl-3,6-dihydro-6-oxo-2H-pyran-2-yl)-5,8-dihydroxy-7-(phosphonooxy)-1,3,9-decatrienyl)cyclohexyl ester
126643-52-5
[3-[(1E,3E,9E)-8-(2-aminoethyl)-10-(3-ethyl-6-oxo-2,3-dihydropyran-2-yl)-5,8-dihydroxy-7-phosphonooxydeca-1,3,9-trienyl]cyclohexyl] 3-methylbutanoate

2D Structure

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2D Structure of Phoslactomycin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4618 46.18%
Caco-2 - 0.8619 86.19%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.5577 55.77%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8193 81.93%
OATP1B3 inhibitior + 0.9315 93.15%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.6828 68.28%
P-glycoprotein inhibitior + 0.6991 69.91%
P-glycoprotein substrate + 0.7260 72.60%
CYP3A4 substrate + 0.6975 69.75%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8754 87.54%
CYP3A4 inhibition + 0.5132 51.32%
CYP2C9 inhibition - 0.7618 76.18%
CYP2C19 inhibition - 0.7334 73.34%
CYP2D6 inhibition - 0.8766 87.66%
CYP1A2 inhibition - 0.8083 80.83%
CYP2C8 inhibition + 0.6884 68.84%
CYP inhibitory promiscuity - 0.9148 91.48%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.5789 57.89%
Eye corrosion - 0.9683 96.83%
Eye irritation - 0.9375 93.75%
Skin irritation - 0.7481 74.81%
Skin corrosion - 0.8951 89.51%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7133 71.33%
Micronuclear - 0.5500 55.00%
Hepatotoxicity + 0.6000 60.00%
skin sensitisation - 0.8355 83.55%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.8793 87.93%
Acute Oral Toxicity (c) III 0.5650 56.50%
Estrogen receptor binding + 0.7955 79.55%
Androgen receptor binding + 0.5483 54.83%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.6208 62.08%
Aromatase binding - 0.5110 51.10%
PPAR gamma + 0.6020 60.20%
Honey bee toxicity - 0.7004 70.04%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.8712 87.12%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.95% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.51% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.20% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.20% 97.09%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 96.75% 96.47%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 95.95% 96.38%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 91.50% 97.29%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.43% 95.56%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 91.05% 95.58%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 91.03% 94.01%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.86% 99.17%
CHEMBL2413 P32246 C-C chemokine receptor type 1 90.78% 89.50%
CHEMBL5255 O00206 Toll-like receptor 4 89.61% 92.50%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 89.33% 95.17%
CHEMBL2581 P07339 Cathepsin D 89.12% 98.95%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.92% 100.00%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 88.75% 87.67%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 86.79% 92.88%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 86.57% 95.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.82% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 85.31% 94.73%
CHEMBL340 P08684 Cytochrome P450 3A4 84.92% 91.19%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 84.76% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.10% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.88% 93.56%
CHEMBL5203 P33316 dUTP pyrophosphatase 82.95% 99.18%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 82.93% 80.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.99% 96.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.86% 89.34%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.23% 95.89%

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 6439130
LOTUS LTS0183197
wikiData Q105177736