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Penochalasin A1

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 8193d697-5b56-4618-abb9-6c53b63d018d
Taxonomy Phenylpropanoids and polyketides > Macrolactams
IUPAC Name (2R,5S,6R,7S,8R,10S,11R,12E,15S,16E)-5-(1H-indol-3-ylmethyl)-7,8,15,17-tetramethyl-9-oxa-4,23-diazapentacyclo[18.2.1.02,6.02,11.08,10]tricosa-1(22),12,16,20-tetraene-3,18,19-trione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H35N3O4/c1-17-8-7-10-22-30-32(4,40-30)19(3)27-25(15-20-16-34-23-11-6-5-9-21(20)23)36-31(39)33(22,27)26-13-12-24(35-26)29(38)28(37)18(2)14-17/h5-7,9-14,16-17,19,22,25,27,30,34-35H,8,15H2,1-4H3,(H,36,39)/b10-7+,18-14+/t17-,19-,22-,25-,27-,30-,32+,33+/m0/s1
InChI Key VOLUCNCCBUTEQO-KOHYOEEMSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C33H35N3O4
Molecular Weight 537.60 g/mol
Exact Mass 537.26275661 g/mol
Topological Polar Surface Area (TPSA) 107.00 Ų
XlogP 4.60
Atomic LogP (AlogP) 4.81
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

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Penochalasin A1
CHEMBL505879
Q15426991

2D Structure

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2D Structure of Penochalasin A1

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9636 96.36%
Caco-2 - 0.8009 80.09%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Plasma membrane 0.3932 39.32%
OATP2B1 inhibitior - 0.7147 71.47%
OATP1B1 inhibitior + 0.8468 84.68%
OATP1B3 inhibitior + 0.9362 93.62%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 1.0000 100.00%
P-glycoprotein inhibitior + 0.8749 87.49%
P-glycoprotein substrate + 0.7149 71.49%
CYP3A4 substrate + 0.7174 71.74%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8767 87.67%
CYP3A4 inhibition + 0.6273 62.73%
CYP2C9 inhibition - 0.5555 55.55%
CYP2C19 inhibition - 0.5236 52.36%
CYP2D6 inhibition - 0.8714 87.14%
CYP1A2 inhibition - 0.6897 68.97%
CYP2C8 inhibition + 0.6815 68.15%
CYP inhibitory promiscuity + 0.9461 94.61%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.4701 47.01%
Eye corrosion - 0.9864 98.64%
Eye irritation - 0.9565 95.65%
Skin irritation - 0.7714 77.14%
Skin corrosion - 0.9275 92.75%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8228 82.28%
Micronuclear + 0.8500 85.00%
Hepatotoxicity + 0.5301 53.01%
skin sensitisation - 0.8382 83.82%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity + 0.6245 62.45%
Acute Oral Toxicity (c) II 0.4623 46.23%
Estrogen receptor binding + 0.7429 74.29%
Androgen receptor binding + 0.6857 68.57%
Thyroid receptor binding + 0.6801 68.01%
Glucocorticoid receptor binding + 0.8280 82.80%
Aromatase binding + 0.5923 59.23%
PPAR gamma + 0.7642 76.42%
Honey bee toxicity - 0.6178 61.78%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5347 53.47%
Fish aquatic toxicity + 0.9313 93.13%

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 98.59% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 98.41% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 98.26% 94.75%
CHEMBL3192 Q9BY41 Histone deacetylase 8 97.76% 93.99%
CHEMBL3310 Q96DB2 Histone deacetylase 11 97.31% 88.56%
CHEMBL2581 P07339 Cathepsin D 94.81% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.32% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.80% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.59% 96.09%
CHEMBL255 P29275 Adenosine A2b receptor 92.40% 98.59%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.98% 94.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.05% 90.08%
CHEMBL325 Q13547 Histone deacetylase 1 89.90% 95.92%
CHEMBL1914 P06276 Butyrylcholinesterase 89.79% 95.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.15% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 89.10% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.19% 97.09%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 88.15% 96.39%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 88.13% 94.80%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 87.32% 96.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.00% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.53% 96.77%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.46% 96.90%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.85% 92.62%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 83.62% 85.49%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 83.49% 94.62%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.12% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.24% 85.14%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.45% 95.71%
CHEMBL5805 Q9NR97 Toll-like receptor 8 81.36% 96.25%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 81.02% 90.71%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 80.56% 97.64%
CHEMBL332 P03956 Matrix metalloproteinase-1 80.43% 94.50%

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 44575229
LOTUS LTS0122220
wikiData Q15426991