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Phoslactomycin F

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 fdcf6f5f-ed4b-45b2-8b67-cc3dd6fe6e2f
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] 4-methylhexanoate
SMILES (Canonical) CCC1C=CC(=O)OC1C=CC(CCN)(C(CC(C=CC=CC2CCCC(C2)OC(=O)CCC(C)CC)O)OP(=O)(O)O)O
SMILES (Isomeric) CCC1C=CC(=O)OC1/C=C/C(CCN)(C(CC(/C=C/C=C/C2CCCC(C2)OC(=O)CCC(C)CC)O)OP(=O)(O)O)O
InChI InChI=1S/C32H52NO10P/c1-4-23(3)13-15-30(35)41-27-12-8-10-24(21-27)9-6-7-11-26(34)22-29(43-44(38,39)40)32(37,19-20-33)18-17-28-25(5-2)14-16-31(36)42-28/h6-7,9,11,14,16-18,23-29,34,37H,4-5,8,10,12-13,15,19-22,33H2,1-3H3,(H2,38,39,40)/b9-6+,11-7+,18-17+
InChI Key WPDKXNAUNHUXQR-GAYOLXQXSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C32H52NO10P
Molecular Weight 641.70 g/mol
Exact Mass 641.33288385 g/mol
Topological Polar Surface Area (TPSA) 186.00 Ų
XlogP 0.70
Atomic LogP (AlogP) 4.40
H-Bond Acceptor 9
H-Bond Donor 5
Rotatable Bonds 18

Synonyms

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122856-30-8
[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] 4-methylhexanoate
Hexanoic acid, 4-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

2D Structure

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2D Structure of Phoslactomycin F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4763 47.63%
Caco-2 - 0.8643 86.43%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.5135 51.35%
OATP2B1 inhibitior - 0.8598 85.98%
OATP1B1 inhibitior + 0.8227 82.27%
OATP1B3 inhibitior + 0.9283 92.83%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.5817 58.17%
P-glycoprotein inhibitior + 0.7048 70.48%
P-glycoprotein substrate + 0.7520 75.20%
CYP3A4 substrate + 0.7061 70.61%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8754 87.54%
CYP3A4 inhibition + 0.5792 57.92%
CYP2C9 inhibition - 0.7776 77.76%
CYP2C19 inhibition - 0.7266 72.66%
CYP2D6 inhibition - 0.8769 87.69%
CYP1A2 inhibition - 0.7994 79.94%
CYP2C8 inhibition + 0.6969 69.69%
CYP inhibitory promiscuity - 0.9253 92.53%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.6026 60.26%
Eye corrosion - 0.9693 96.93%
Eye irritation - 0.9309 93.09%
Skin irritation - 0.7260 72.60%
Skin corrosion - 0.8940 89.40%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7131 71.31%
Micronuclear - 0.5500 55.00%
Hepatotoxicity + 0.5875 58.75%
skin sensitisation - 0.8408 84.08%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.8437 84.37%
Acute Oral Toxicity (c) III 0.5523 55.23%
Estrogen receptor binding + 0.8045 80.45%
Androgen receptor binding + 0.5401 54.01%
Thyroid receptor binding - 0.5078 50.78%
Glucocorticoid receptor binding + 0.6326 63.26%
Aromatase binding + 0.5178 51.78%
PPAR gamma + 0.6577 65.77%
Honey bee toxicity - 0.7022 70.22%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9136 91.36%

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 99.31% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.52% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.26% 91.11%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 97.28% 96.38%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.24% 97.09%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 97.16% 96.47%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 94.75% 95.58%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.55% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.36% 95.56%
CHEMBL2413 P32246 C-C chemokine receptor type 1 91.30% 89.50%
CHEMBL5255 O00206 Toll-like receptor 4 90.71% 92.50%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 90.50% 97.29%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 90.48% 94.01%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 90.26% 89.34%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 90.16% 100.00%
CHEMBL2581 P07339 Cathepsin D 88.77% 98.95%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 88.31% 92.88%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.08% 93.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.04% 100.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 87.94% 95.17%
CHEMBL3401 O75469 Pregnane X receptor 86.35% 94.73%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.29% 94.45%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 86.00% 83.57%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 85.90% 95.71%
CHEMBL340 P08684 Cytochrome P450 3A4 85.84% 91.19%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 85.31% 100.00%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 84.98% 87.67%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.15% 96.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 83.95% 98.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.57% 95.89%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 83.20% 98.33%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 83.16% 95.71%
CHEMBL2514 O95665 Neurotensin receptor 2 82.85% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.35% 91.07%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.20% 90.71%
CHEMBL5203 P33316 dUTP pyrophosphatase 80.99% 99.18%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 80.65% 80.33%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.03% 94.33%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 6439132
LOTUS LTS0133929
wikiData Q105309814