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Palmerolide 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 300c3d49-5f60-42c2-8f45-40310cb1e398
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name [(2R,4E,6E,10S,11S,12E,14S,18E)-2-[(2R,3E,5E)-6-[[(2Z)-3,5-dimethylhexa-2,5-dienoyl]amino]-4-methylhexa-3,5-dien-2-yl]-11,14-dihydroxy-4-methyl-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate
SMILES (Canonical) CC1=CC=CCCC(C(C=CC(CCCC=CC(=O)OC(C1)C(C)C=C(C)C=CNC(=O)C=C(C)CC(=C)C)O)O)OC(=O)N
SMILES (Isomeric) C/C/1=C\C=C\CC[C@@H]([C@H](/C=C/[C@H](CCC/C=C/C(=O)O[C@H](C1)[C@H](C)/C=C(\C)/C=C/NC(=O)/C=C(/C)\CC(=C)C)O)O)OC(=O)N
InChI InChI=1S/C36H52N2O7/c1-25(2)21-28(5)24-34(41)38-20-19-27(4)22-29(6)33-23-26(3)13-9-7-11-15-32(45-36(37)43)31(40)18-17-30(39)14-10-8-12-16-35(42)44-33/h7,9,12-13,16-20,22,24,29-33,39-40H,1,8,10-11,14-15,21,23H2,2-6H3,(H2,37,43)(H,38,41)/b9-7+,16-12+,18-17+,20-19+,26-13+,27-22+,28-24-/t29-,30+,31+,32+,33-/m1/s1
InChI Key FCKRUGBQFSKMHB-GXWFBVLJSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C36H52N2O7
Molecular Weight 624.80 g/mol
Exact Mass 624.37745200 g/mol
Topological Polar Surface Area (TPSA) 148.00 Ų
XlogP 6.70
Atomic LogP (AlogP) 6.18
H-Bond Acceptor 7
H-Bond Donor 4
Rotatable Bonds 8

Synonyms

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[(2R,4E,6E,10S,11S,12E,14S,18E)-2-[(2R,3E,5E)-6-[[(2Z)-3,5-dimethylhexa-2,5-dienoyl]amino]-4-methylhexa-3,5-dien-2-yl]-11,14-dihydroxy-4-methyl-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl] carbamate
((2R,4E,6E,10S,11S,12E,14S,18E)-2-((2R,3E,5E)-6-(((2Z)-3,5-dimethylhexa-2,5-dienoyl)amino)-4-methylhexa-3,5-dien-2-yl)-11,14-dihydroxy-4-methyl-20-oxo-1-oxacycloicosa-4,6,12,18-tetraen-10-yl) carbamate
RefChem:169705
CHEMBL1915708
CHEBI:223212

2D Structure

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2D Structure of Palmerolide D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8337 83.37%
Caco-2 - 0.8331 83.31%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.5948 59.48%
OATP2B1 inhibitior - 0.7077 70.77%
OATP1B1 inhibitior + 0.8371 83.71%
OATP1B3 inhibitior + 0.9296 92.96%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8072 80.72%
BSEP inhibitior + 0.9696 96.96%
P-glycoprotein inhibitior + 0.8372 83.72%
P-glycoprotein substrate + 0.7657 76.57%
CYP3A4 substrate + 0.7210 72.10%
CYP2C9 substrate - 0.8078 80.78%
CYP2D6 substrate - 0.8791 87.91%
CYP3A4 inhibition + 0.5318 53.18%
CYP2C9 inhibition - 0.7772 77.72%
CYP2C19 inhibition - 0.7172 71.72%
CYP2D6 inhibition - 0.8773 87.73%
CYP1A2 inhibition - 0.7976 79.76%
CYP2C8 inhibition + 0.6503 65.03%
CYP inhibitory promiscuity - 0.8961 89.61%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8671 86.71%
Carcinogenicity (trinary) Non-required 0.5792 57.92%
Eye corrosion - 0.9836 98.36%
Eye irritation - 0.9368 93.68%
Skin irritation - 0.7629 76.29%
Skin corrosion - 0.9290 92.90%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8187 81.87%
Micronuclear + 0.6900 69.00%
Hepatotoxicity + 0.5161 51.61%
skin sensitisation - 0.8413 84.13%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity + 0.4682 46.82%
Acute Oral Toxicity (c) III 0.5872 58.72%
Estrogen receptor binding + 0.7708 77.08%
Androgen receptor binding + 0.5374 53.74%
Thyroid receptor binding - 0.4887 48.87%
Glucocorticoid receptor binding + 0.7423 74.23%
Aromatase binding + 0.5353 53.53%
PPAR gamma + 0.7357 73.57%
Honey bee toxicity - 0.6360 63.60%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.8796 87.96%

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 98.32% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.42% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.82% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.14% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.05% 95.56%
CHEMBL2581 P07339 Cathepsin D 91.31% 98.95%
CHEMBL3437 Q16853 Amine oxidase, copper containing 90.37% 94.00%
CHEMBL3401 O75469 Pregnane X receptor 89.15% 94.73%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 87.72% 96.21%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.51% 99.17%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.04% 96.47%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.72% 91.07%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.57% 90.08%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 86.45% 89.34%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.47% 97.09%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 85.43% 83.10%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 83.93% 97.47%
CHEMBL1929 P47989 Xanthine dehydrogenase 83.69% 96.12%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.65% 89.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.01% 95.71%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.86% 94.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.64% 90.71%
CHEMBL340 P08684 Cytochrome P450 3A4 80.39% 91.19%

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 54764675
LOTUS LTS0152667
wikiData Q104993197