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Phoslactomycin 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 0b217f8a-5a7a-4863-8722-ec6a393dcd5a
Taxonomy Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones
IUPAC Name [(1E,3R,4R,6R,7Z,9Z)-3-(2-aminoethyl)-10-cyclohexyl-1-[(2S,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-3,6-dihydroxydeca-1,7,9-trien-4-yl] dihydrogen phosphate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C25H40NO8P/c1-2-20-12-13-24(28)33-22(20)14-15-25(29,16-17-26)23(34-35(30,31)32)18-21(27)11-7-6-10-19-8-4-3-5-9-19/h6-7,10-15,19-23,27,29H,2-5,8-9,16-18,26H2,1H3,(H2,30,31,32)/b10-6-,11-7-,15-14+/t20-,21-,22-,23+,25-/m0/s1
InChI Key GAIPQMSJLNWRGC-MZAVDHTQSA-N
Popularity 17 references in papers

Physical and Chemical Properties

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Molecular Formula C25H40NO8P
Molecular Weight 513.60 g/mol
Exact Mass 513.24915423 g/mol
Topological Polar Surface Area (TPSA) 160.00 Ų
XlogP -0.30
Atomic LogP (AlogP) 3.05
H-Bond Acceptor 7
H-Bond Donor 5
Rotatable Bonds 13

Synonyms

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122856-26-2
CHEBI:80042
DTXSID401100396
Q27149191
[(1E,3R,4R,6R,7Z,9Z)-3-(2-aminoethyl)-10-cyclohexyl-1-[(2S,3S)-3-ethyl-6-oxo-2,3-dihydropyran-2-yl]-3,6-dihydroxydeca-1,7,9-trien-4-yl] dihydrogen phosphate

2D Structure

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2D Structure of Phoslactomycin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6200 62.00%
Caco-2 - 0.8833 88.33%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.6093 60.93%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8571 85.71%
OATP1B3 inhibitior + 0.9386 93.86%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.8103 81.03%
P-glycoprotein inhibitior - 0.4330 43.30%
P-glycoprotein substrate + 0.5825 58.25%
CYP3A4 substrate + 0.6560 65.60%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8640 86.40%
CYP3A4 inhibition - 0.7858 78.58%
CYP2C9 inhibition - 0.8198 81.98%
CYP2C19 inhibition - 0.7872 78.72%
CYP2D6 inhibition - 0.8835 88.35%
CYP1A2 inhibition - 0.8087 80.87%
CYP2C8 inhibition + 0.6213 62.13%
CYP inhibitory promiscuity - 0.9246 92.46%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.5778 57.78%
Eye corrosion - 0.9633 96.33%
Eye irritation - 0.9603 96.03%
Skin irritation - 0.7468 74.68%
Skin corrosion - 0.8837 88.37%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6803 68.03%
Micronuclear + 0.5400 54.00%
Hepatotoxicity + 0.6000 60.00%
skin sensitisation - 0.8444 84.44%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.8872 88.72%
Acute Oral Toxicity (c) III 0.5608 56.08%
Estrogen receptor binding + 0.7216 72.16%
Androgen receptor binding - 0.5647 56.47%
Thyroid receptor binding - 0.5515 55.15%
Glucocorticoid receptor binding + 0.5913 59.13%
Aromatase binding - 0.5211 52.11%
PPAR gamma + 0.5602 56.02%
Honey bee toxicity - 0.7364 73.64%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.6435 64.35%

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 98.52% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.70% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.35% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.17% 97.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 93.88% 96.38%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 93.26% 94.01%
CHEMBL2581 P07339 Cathepsin D 91.55% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 91.42% 94.73%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 90.46% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.89% 93.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.79% 95.56%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 88.56% 97.29%
CHEMBL2413 P32246 C-C chemokine receptor type 1 87.68% 89.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.04% 99.17%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.70% 100.00%
CHEMBL3012 Q13946 Phosphodiesterase 7A 86.47% 99.29%
CHEMBL5255 O00206 Toll-like receptor 4 86.36% 92.50%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 85.59% 95.58%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.54% 96.47%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.79% 92.88%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.57% 95.89%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 84.50% 95.71%
CHEMBL5203 P33316 dUTP pyrophosphatase 83.35% 99.18%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.65% 92.62%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 82.62% 80.33%
CHEMBL3384 Q16512 Protein kinase N1 82.36% 80.71%
CHEMBL1871 P10275 Androgen Receptor 81.35% 96.43%
CHEMBL5957 P21589 5'-nucleotidase 81.10% 97.78%
CHEMBL1977 P11473 Vitamin D receptor 80.65% 99.43%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.29% 98.33%

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 11497184
LOTUS LTS0178946
wikiData Q27149191