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Phototemtide D

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 94212234-8110-4aaf-a360-91119f1bc6fc
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (3S,6S,9R,12S,19R)-9-benzyl-3-[(2S)-butan-2-yl]-19-hexyl-6-[(1R)-1-hydroxyethyl]-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H55N5O8/c1-7-9-10-14-17-25-19-27(42)36-20-28(43)38-29(21(3)4)33(45)37-26(18-24-15-12-11-13-16-24)32(44)40-31(23(6)41)34(46)39-30(22(5)8-2)35(47)48-25/h11-13,15-16,21-23,25-26,29-31,41H,7-10,14,17-20H2,1-6H3,(H,36,42)(H,37,45)(H,38,43)(H,39,46)(H,40,44)/t22-,23+,25+,26+,29-,30-,31-/m0/s1
InChI Key SGNUCAXHUKLAMR-ICYUVRCSSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C35H55N5O8
Molecular Weight 673.80 g/mol
Exact Mass 673.40506373 g/mol
Topological Polar Surface Area (TPSA) 192.00 Ų
XlogP 4.90
Atomic LogP (AlogP) 1.65
H-Bond Acceptor 8
H-Bond Donor 6
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Phototemtide D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6532 65.32%
Caco-2 - 0.8650 86.50%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.7090 70.90%
OATP2B1 inhibitior - 0.5691 56.91%
OATP1B1 inhibitior + 0.8595 85.95%
OATP1B3 inhibitior + 0.8772 87.72%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8554 85.54%
P-glycoprotein inhibitior + 0.7225 72.25%
P-glycoprotein substrate + 0.8575 85.75%
CYP3A4 substrate + 0.6459 64.59%
CYP2C9 substrate - 0.6012 60.12%
CYP2D6 substrate - 0.8218 82.18%
CYP3A4 inhibition - 0.5572 55.72%
CYP2C9 inhibition - 0.9295 92.95%
CYP2C19 inhibition - 0.9019 90.19%
CYP2D6 inhibition - 0.8979 89.79%
CYP1A2 inhibition - 0.9303 93.03%
CYP2C8 inhibition + 0.5442 54.42%
CYP inhibitory promiscuity - 0.9783 97.83%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.6717 67.17%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.9311 93.11%
Skin irritation - 0.7954 79.54%
Skin corrosion - 0.9427 94.27%
Ames mutagenesis - 0.8200 82.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3931 39.31%
Micronuclear + 0.7000 70.00%
Hepatotoxicity - 0.5949 59.49%
skin sensitisation - 0.8776 87.76%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity + 0.4715 47.15%
Acute Oral Toxicity (c) III 0.6885 68.85%
Estrogen receptor binding + 0.7804 78.04%
Androgen receptor binding + 0.6367 63.67%
Thyroid receptor binding - 0.4886 48.86%
Glucocorticoid receptor binding + 0.6962 69.62%
Aromatase binding + 0.5609 56.09%
PPAR gamma + 0.7442 74.42%
Honey bee toxicity - 0.8693 86.93%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5750 57.50%
Fish aquatic toxicity + 0.8078 80.78%

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 99.76% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.68% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.80% 91.11%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 94.59% 97.64%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.45% 90.08%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.11% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.76% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.18% 95.56%
CHEMBL4071 P08311 Cathepsin G 89.03% 94.64%
CHEMBL3524 P56524 Histone deacetylase 4 88.12% 92.97%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.97% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 86.78% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.52% 97.09%
CHEMBL255 P29275 Adenosine A2b receptor 86.11% 98.59%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.10% 86.33%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 86.07% 97.29%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 85.19% 90.24%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.05% 93.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.87% 85.14%
CHEMBL2996 Q05655 Protein kinase C delta 84.72% 97.79%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.70% 97.14%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 84.31% 91.71%
CHEMBL220 P22303 Acetylcholinesterase 84.27% 94.45%
CHEMBL4447 Q9Y337 Kallikrein 5 83.14% 87.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.32% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.71% 95.89%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 81.51% 82.38%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.09% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 80.60% 90.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.42% 99.23%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 80.36% 85.94%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 80.20% 92.08%

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 146682307
LOTUS LTS0190464
wikiData Q105252465