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Peniciaculin 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 ae455847-59ff-488d-a46a-39542011a275
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name 2-[(2S)-2-hydroxy-6-methylheptan-2-yl]-5-[[3-(3-hydroxy-5-methylphenoxy)-5-methylphenoxy]methyl]phenol
SMILES (Canonical) CC1=CC(=CC(=C1)OC2=CC(=CC(=C2)OCC3=CC(=C(C=C3)C(C)(CCCC(C)C)O)O)C)O
SMILES (Isomeric) CC1=CC(=CC(=C1)OC2=CC(=CC(=C2)OCC3=CC(=C(C=C3)[C@](C)(CCCC(C)C)O)O)C)O
InChI InChI=1S/C29H36O5/c1-19(2)7-6-10-29(5,32)27-9-8-22(15-28(27)31)18-33-24-12-21(4)14-26(17-24)34-25-13-20(3)11-23(30)16-25/h8-9,11-17,19,30-32H,6-7,10,18H2,1-5H3/t29-/m0/s1
InChI Key XSMRXZCLEOLMSC-LJAQVGFWSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C29H36O5
Molecular Weight 464.60 g/mol
Exact Mass 464.25627424 g/mol
Topological Polar Surface Area (TPSA) 79.20 Ų
XlogP 7.40
Atomic LogP (AlogP) 7.12
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 10

Synonyms

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2-((2S)-2-hydroxy-6-methylheptan-2-yl)-5-((3-(3-hydroxy-5-methylphenoxy)-5-methylphenoxy)methyl)phenol
2-[(2S)-2-hydroxy-6-methylheptan-2-yl]-5-[[3-(3-hydroxy-5-methylphenoxy)-5-methylphenoxy]methyl]phenol
RefChem:170819
CHEMBL3577360
CHEBI:215313

2D Structure

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2D Structure of Peniciaculin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9778 97.78%
Caco-2 - 0.6605 66.05%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.8423 84.23%
OATP2B1 inhibitior - 0.7187 71.87%
OATP1B1 inhibitior + 0.9144 91.44%
OATP1B3 inhibitior + 0.9029 90.29%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9356 93.56%
P-glycoprotein inhibitior + 0.8517 85.17%
P-glycoprotein substrate - 0.6081 60.81%
CYP3A4 substrate + 0.5791 57.91%
CYP2C9 substrate + 0.6000 60.00%
CYP2D6 substrate + 0.3541 35.41%
CYP3A4 inhibition - 0.7061 70.61%
CYP2C9 inhibition + 0.6088 60.88%
CYP2C19 inhibition - 0.7151 71.51%
CYP2D6 inhibition - 0.9111 91.11%
CYP1A2 inhibition + 0.7108 71.08%
CYP2C8 inhibition + 0.6020 60.20%
CYP inhibitory promiscuity - 0.6094 60.94%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.6337 63.37%
Eye corrosion - 0.9919 99.19%
Eye irritation - 0.8731 87.31%
Skin irritation - 0.7868 78.68%
Skin corrosion - 0.9485 94.85%
Ames mutagenesis - 0.8337 83.37%
Human Ether-a-go-go-Related Gene inhibition + 0.9101 91.01%
Micronuclear - 0.8200 82.00%
Hepatotoxicity - 0.5267 52.67%
skin sensitisation - 0.7583 75.83%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.5111 51.11%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.8350 83.50%
Acute Oral Toxicity (c) III 0.7578 75.78%
Estrogen receptor binding + 0.8534 85.34%
Androgen receptor binding + 0.8147 81.47%
Thyroid receptor binding + 0.7486 74.86%
Glucocorticoid receptor binding + 0.7539 75.39%
Aromatase binding + 0.6700 67.00%
PPAR gamma + 0.8546 85.46%
Honey bee toxicity - 0.7178 71.78%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6900 69.00%
Fish aquatic toxicity + 0.9810 98.10%

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
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 98.77% 92.68%
CHEMBL2581 P07339 Cathepsin D 96.98% 98.95%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 96.89% 99.15%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.05% 99.17%
CHEMBL2179 P04062 Beta-glucocerebrosidase 95.39% 85.31%
CHEMBL240 Q12809 HERG 94.69% 89.76%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 94.18% 97.23%
CHEMBL3401 O75469 Pregnane X receptor 93.44% 94.73%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.32% 96.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 92.72% 95.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.33% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.06% 91.11%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.02% 95.89%
CHEMBL4208 P20618 Proteasome component C5 87.52% 90.00%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 87.50% 93.65%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.35% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.89% 94.00%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 85.79% 94.01%
CHEMBL3492 P49721 Proteasome Macropain subunit 85.78% 90.24%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.75% 93.56%
CHEMBL4581 P52732 Kinesin-like protein 1 85.62% 93.18%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 85.50% 85.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 85.43% 97.29%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 85.27% 95.34%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.99% 86.33%
CHEMBL2535 P11166 Glucose transporter 84.69% 98.75%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 83.56% 90.93%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 81.46% 91.71%
CHEMBL1951 P21397 Monoamine oxidase A 80.49% 91.49%
CHEMBL236 P41143 Delta opioid receptor 80.35% 99.35%
CHEMBL1907 P15144 Aminopeptidase N 80.19% 93.31%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 80.14% 89.67%

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 122177657
LOTUS LTS0079542
wikiData Q105341111