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Haprolid

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 efb9f8df-a292-47e6-a611-0bb5271d2bc7
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (3R,9S,13Z,17R,20S)-9-benzyl-17-[(4R)-4-methoxypentyl]-4,7,14-trimethyl-3-(2-methylpropyl)-18-oxa-1,4,7,10-tetrazabicyclo[18.3.0]tricos-13-ene-2,5,8,11,19-pentone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H58N4O7/c1-26(2)23-33-37(46)42-22-12-17-32(42)38(47)49-30(16-11-13-28(4)48-7)20-18-27(3)19-21-34(43)39-31(24-29-14-9-8-10-15-29)36(45)40(5)25-35(44)41(33)6/h8-10,14-15,19,26,28,30-33H,11-13,16-18,20-25H2,1-7H3,(H,39,43)/b27-19-/t28-,30-,31+,32+,33-/m1/s1
InChI Key SIERHPRPABJVTC-KOHWWRMWSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C38H58N4O7
Molecular Weight 682.90 g/mol
Exact Mass 682.43055020 g/mol
Topological Polar Surface Area (TPSA) 126.00 Ų
XlogP 4.80
Atomic LogP (AlogP) 4.28
H-Bond Acceptor 7
H-Bond Donor 1
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Haprolid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9017 90.17%
Caco-2 - 0.7801 78.01%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Lysosomes 0.5470 54.70%
OATP2B1 inhibitior + 0.5733 57.33%
OATP1B1 inhibitior + 0.8539 85.39%
OATP1B3 inhibitior + 0.9191 91.91%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.9777 97.77%
P-glycoprotein inhibitior + 0.8344 83.44%
P-glycoprotein substrate + 0.8322 83.22%
CYP3A4 substrate + 0.7357 73.57%
CYP2C9 substrate - 0.6108 61.08%
CYP2D6 substrate - 0.8299 82.99%
CYP3A4 inhibition - 0.7556 75.56%
CYP2C9 inhibition - 0.7755 77.55%
CYP2C19 inhibition - 0.6318 63.18%
CYP2D6 inhibition - 0.9073 90.73%
CYP1A2 inhibition - 0.7182 71.82%
CYP2C8 inhibition + 0.6547 65.47%
CYP inhibitory promiscuity - 0.9202 92.02%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.5797 57.97%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9339 93.39%
Skin irritation - 0.7856 78.56%
Skin corrosion - 0.9106 91.06%
Ames mutagenesis - 0.5837 58.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7998 79.98%
Micronuclear + 0.6500 65.00%
Hepatotoxicity + 0.5753 57.53%
skin sensitisation - 0.8800 88.00%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity + 0.6455 64.55%
Acute Oral Toxicity (c) III 0.6982 69.82%
Estrogen receptor binding + 0.8174 81.74%
Androgen receptor binding + 0.7383 73.83%
Thyroid receptor binding + 0.5352 53.52%
Glucocorticoid receptor binding + 0.7327 73.27%
Aromatase binding + 0.6026 60.26%
PPAR gamma + 0.6977 69.77%
Honey bee toxicity - 0.7370 73.70%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9400 94.00%

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 99.79% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.76% 95.56%
CHEMBL3524 P56524 Histone deacetylase 4 97.66% 92.97%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 95.55% 82.38%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.31% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 94.77% 95.89%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 94.03% 97.64%
CHEMBL1902 P62942 FK506-binding protein 1A 92.72% 97.05%
CHEMBL333 P08253 Matrix metalloproteinase-2 91.77% 96.31%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 91.75% 96.47%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.51% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.33% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.84% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.47% 94.45%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.68% 90.08%
CHEMBL321 P14780 Matrix metalloproteinase 9 89.34% 92.12%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 88.80% 93.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.50% 93.03%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.47% 97.09%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 88.00% 90.93%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 85.75% 93.40%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 85.68% 92.67%
CHEMBL3401 O75469 Pregnane X receptor 84.69% 94.73%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.77% 90.71%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 83.44% 91.71%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.40% 97.14%
CHEMBL3192 Q9BY41 Histone deacetylase 8 83.21% 93.99%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.94% 93.56%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 82.61% 98.33%
CHEMBL264 Q9Y5N1 Histamine H3 receptor 82.56% 91.43%
CHEMBL5805 Q9NR97 Toll-like receptor 8 82.54% 96.25%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.95% 94.00%
CHEMBL4588 P22894 Matrix metalloproteinase 8 81.36% 94.66%
CHEMBL3837 P07711 Cathepsin L 80.93% 96.61%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.86% 95.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.50% 99.23%
CHEMBL5203 P33316 dUTP pyrophosphatase 80.15% 99.18%

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 134853512
LOTUS LTS0068293
wikiData Q105253694