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Palmerolide 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 ea84155e-3cee-48c7-956d-14bf3de16178
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name [(2R,4E,6E,10S,11S,12E,14S,18E)-11,14-dihydroxy-4-methyl-2-[(2R,3E,5E)-4-methyl-6-(3-methylbut-3-enoylamino)hexa-3,5-dien-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H48N2O7/c1-23(2)20-31(38)35-19-18-25(4)21-26(5)30-22-24(3)12-8-6-10-14-29(42-33(34)40)28(37)17-16-27(36)13-9-7-11-15-32(39)41-30/h6,8,11-12,15-19,21,26-30,36-37H,1,7,9-10,13-14,20,22H2,2-5H3,(H2,34,40)(H,35,38)/b8-6+,15-11+,17-16+,19-18+,24-12+,25-21+/t26-,27+,28+,29+,30-/m1/s1
InChI Key OTQYFFWXHRPTBY-DAUCKHFQSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C33H48N2O7
Molecular Weight 584.70 g/mol
Exact Mass 584.34615187 g/mol
Topological Polar Surface Area (TPSA) 148.00 Ų
XlogP 5.30
Atomic LogP (AlogP) 5.23
H-Bond Acceptor 7
H-Bond Donor 4
Rotatable Bonds 7

Synonyms

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[(2R,4E,6E,10S,11S,12E,14S,18E)-11,14-dihydroxy-4-methyl-2-[(2R,3E,5E)-4-methyl-6-(3-methylbut-3-enoylamino)hexa-3,5-dien-2-yl]-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate
((2R,4E,6E,10S,11S,12E,14S,18E)-11,14-dihydroxy-4-methyl-2-((2R,3E,5E)-4-methyl-6-(3-methylbut-3-enoylamino)hexa-3,5-dien-2-yl)-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl) carbamate
RefChem:169707
CHEMBL1915710
CHEBI:223224

2D Structure

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2D Structure of Palmerolide F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8658 86.58%
Caco-2 - 0.8312 83.12%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.5803 58.03%
OATP2B1 inhibitior - 0.7156 71.56%
OATP1B1 inhibitior + 0.8273 82.73%
OATP1B3 inhibitior + 0.9286 92.86%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8072 80.72%
BSEP inhibitior + 0.9293 92.93%
P-glycoprotein inhibitior + 0.8305 83.05%
P-glycoprotein substrate + 0.7453 74.53%
CYP3A4 substrate + 0.7076 70.76%
CYP2C9 substrate - 0.8078 80.78%
CYP2D6 substrate - 0.8791 87.91%
CYP3A4 inhibition - 0.5413 54.13%
CYP2C9 inhibition - 0.7946 79.46%
CYP2C19 inhibition - 0.7210 72.10%
CYP2D6 inhibition - 0.8855 88.55%
CYP1A2 inhibition - 0.8089 80.89%
CYP2C8 inhibition + 0.6241 62.41%
CYP inhibitory promiscuity - 0.8789 87.89%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8571 85.71%
Carcinogenicity (trinary) Non-required 0.5780 57.80%
Eye corrosion - 0.9838 98.38%
Eye irritation - 0.9423 94.23%
Skin irritation - 0.7618 76.18%
Skin corrosion - 0.9253 92.53%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8366 83.66%
Micronuclear + 0.6700 67.00%
Hepatotoxicity + 0.5107 51.07%
skin sensitisation - 0.8400 84.00%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity + 0.5900 59.00%
Acute Oral Toxicity (c) III 0.5933 59.33%
Estrogen receptor binding + 0.7594 75.94%
Androgen receptor binding - 0.5442 54.42%
Thyroid receptor binding - 0.4884 48.84%
Glucocorticoid receptor binding + 0.7475 74.75%
Aromatase binding + 0.5458 54.58%
PPAR gamma + 0.7138 71.38%
Honey bee toxicity - 0.6789 67.89%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.8471 84.71%

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 98.42% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.11% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.30% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.99% 94.45%
CHEMBL3437 Q16853 Amine oxidase, copper containing 90.70% 94.00%
CHEMBL4040 P28482 MAP kinase ERK2 90.26% 83.82%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.12% 95.89%
CHEMBL2581 P07339 Cathepsin D 90.01% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 89.86% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.83% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.54% 99.17%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.24% 96.47%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 87.10% 89.34%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.57% 96.21%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.36% 90.08%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.41% 91.07%
CHEMBL340 P08684 Cytochrome P450 3A4 84.09% 91.19%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 83.66% 95.71%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 82.94% 83.10%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.82% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.50% 90.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.02% 99.23%

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 54764673
LOTUS LTS0259261
wikiData Q105199761