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Pimelotide A

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 cace9cc9-5944-47cc-97fa-6d8cd7290361
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (1R,2R,4R,5R,6S,7S,9R,10R,11S,14R,15R,16S,26S)-10-hydroxy-9-(hydroxymethyl)-2,14,16-trimethyl-4-prop-1-en-2-yl-8,13,25,27,28,29-hexaoxaoctacyclo[13.10.1.14,24.15,24.111,14.01,6.07,9.011,26]nonacosan-12-one
SMILES (Canonical) CC1CCCCCCCC23OC4C5C6C(O6)(C(C78C(C1C(O7)(OC8=O)C)C5(O2)C(CC4(O3)C(=C)C)C)O)CO
SMILES (Isomeric) C[C@H]1CCCCCCCC23O[C@@H]4[C@@H]5[C@H]6[C@](O6)([C@H]([C@]78[C@@H]([C@@H]1[C@](O7)(OC8=O)C)[C@@]5(O2)[C@@H](C[C@@]4(O3)C(=C)C)C)O)CO
InChI InChI=1S/C30H42O9/c1-15(2)26-13-17(4)29-19-21(26)35-28(38-26,39-29)12-10-8-6-7-9-11-16(3)18-20(29)30(24(33)36-25(18,5)37-30)23(32)27(14-31)22(19)34-27/h16-23,31-32H,1,6-14H2,2-5H3/t16-,17+,18+,19+,20-,21+,22-,23+,25-,26+,27-,28?,29+,30-/m0/s1
InChI Key XRYQMTUHMOLDGS-AIOQNSAXSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C30H42O9
Molecular Weight 546.60 g/mol
Exact Mass 546.28288291 g/mol
Topological Polar Surface Area (TPSA) 116.00 Ų
XlogP 4.30
Atomic LogP (AlogP) 2.95
H-Bond Acceptor 9
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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CHEBI:70545
CHEMBL2376813
Q27138877

2D Structure

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2D Structure of Pimelotide A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9498 94.98%
Caco-2 - 0.7190 71.90%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.6980 69.80%
OATP2B1 inhibitior - 0.8609 86.09%
OATP1B1 inhibitior + 0.8384 83.84%
OATP1B3 inhibitior + 0.9442 94.42%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.5622 56.22%
P-glycoprotein inhibitior - 0.4846 48.46%
P-glycoprotein substrate - 0.5299 52.99%
CYP3A4 substrate + 0.7122 71.22%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8204 82.04%
CYP3A4 inhibition - 0.7579 75.79%
CYP2C9 inhibition - 0.8134 81.34%
CYP2C19 inhibition - 0.8572 85.72%
CYP2D6 inhibition - 0.9253 92.53%
CYP1A2 inhibition - 0.7784 77.84%
CYP2C8 inhibition + 0.5877 58.77%
CYP inhibitory promiscuity - 0.8795 87.95%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6179 61.79%
Eye corrosion - 0.9851 98.51%
Eye irritation - 0.9031 90.31%
Skin irritation - 0.6088 60.88%
Skin corrosion - 0.9268 92.68%
Ames mutagenesis - 0.6570 65.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7001 70.01%
Micronuclear - 0.7500 75.00%
Hepatotoxicity + 0.5346 53.46%
skin sensitisation - 0.8505 85.05%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity + 0.6464 64.64%
Acute Oral Toxicity (c) III 0.4510 45.10%
Estrogen receptor binding + 0.7429 74.29%
Androgen receptor binding + 0.7498 74.98%
Thyroid receptor binding + 0.5351 53.51%
Glucocorticoid receptor binding + 0.6535 65.35%
Aromatase binding + 0.7586 75.86%
PPAR gamma + 0.6155 61.55%
Honey bee toxicity - 0.8337 83.37%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9819 98.19%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.86% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.76% 97.25%
CHEMBL218 P21554 Cannabinoid CB1 receptor 94.76% 96.61%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.58% 96.09%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 90.62% 95.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.21% 97.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.92% 82.69%
CHEMBL2996 Q05655 Protein kinase C delta 88.86% 97.79%
CHEMBL299 P17252 Protein kinase C alpha 88.42% 98.03%
CHEMBL2581 P07339 Cathepsin D 88.31% 98.95%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 86.96% 93.04%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.68% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.34% 94.45%
CHEMBL4660 P28907 Lymphocyte differentiation antigen CD38 85.89% 95.27%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.36% 92.94%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.66% 92.62%
CHEMBL1937 Q92769 Histone deacetylase 2 84.20% 94.75%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 83.72% 86.00%
CHEMBL1902 P62942 FK506-binding protein 1A 83.39% 97.05%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.73% 97.14%
CHEMBL340 P08684 Cytochrome P450 3A4 82.52% 91.19%
CHEMBL3012 Q13946 Phosphodiesterase 7A 82.08% 99.29%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.80% 96.90%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.35% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.22% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.52% 95.56%

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.
Daphne genkwa
Pimelea elongata

Cross-Links

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PubChem 44613292
NPASS NPC329008
ChEMBL CHEMBL2376813
LOTUS LTS0267748
wikiData Q27138877