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Penazaphilone G

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 769bfb23-789f-42e5-bfe0-ebd355bb95f2
Taxonomy Organoheterocyclic compounds > Azaphilones
IUPAC Name [(7S)-2-[4-[(7S)-7-acetyloxy-5-chloro-3-[(5S)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxoisoquinolin-2-yl]butyl]-5-chloro-3-[(5S)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxoisoquinolin-7-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C46H54Cl2N2O8/c1-11-27(3)21-29(5)15-17-33-23-35-37(41(53)45(9,57-31(7)51)43(55)39(35)47)25-49(33)19-13-14-20-50-26-38-36(24-34(50)18-16-30(6)22-28(4)12-2)40(48)44(56)46(10,42(38)54)58-32(8)52/h15-18,21-28H,11-14,19-20H2,1-10H3/t27-,28-,45-,46-/m0/s1
InChI Key GXUYGLKNAQMTRM-KNWFILBFSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C46H54Cl2N2O8
Molecular Weight 833.80 g/mol
Exact Mass 832.3257221 g/mol
Topological Polar Surface Area (TPSA) 127.00 Ų
XlogP 10.30
Atomic LogP (AlogP) 8.96
H-Bond Acceptor 10
H-Bond Donor 0
Rotatable Bonds 15

Synonyms

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[(7S)-2-[4-[(7S)-7-acetyloxy-5-chloro-3-[(5S)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxoisoquinolin-2-yl]butyl]-5-chloro-3-[(5S)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxoisoquinolin-7-yl] acetate
((7S)-2-(4-((7S)-7-acetyloxy-5-chloro-3-((5S)-3,5-dimethylhepta-1,3-dienyl)-7-methyl-6,8-dioxoisoquinolin-2-yl)butyl)-5-chloro-3-((5S)-3,5-dimethylhepta-1,3-dienyl)-7-methyl-6,8-dioxoisoquinolin-7-yl) acetate
(7S)-2-(4-((7S)-7-(acetyloxy)-5-chloro-3-((5S)-3,5-dimethylhepta-1,3-dien-1-yl)-7-methyl-6,8-dioxo-2,6,7,8-tetrahydroisoquinolin-2-yl)butyl)-5-chloro-3-((5S)-3,5-dimethylhepta-1,3-dien-1-yl)-7-methyl-6,8-dioxo-2,6,7,8-tetrahydroisoquinolin-7-yl acetic acid
(7S)-2-{4-[(7S)-7-(acetyloxy)-5-chloro-3-[(5S)-3,5-dimethylhepta-1,3-dien-1-yl]-7-methyl-6,8-dioxo-2,6,7,8-tetrahydroisoquinolin-2-yl]butyl}-5-chloro-3-[(5S)-3,5-dimethylhepta-1,3-dien-1-yl]-7-methyl-6,8-dioxo-2,6,7,8-tetrahydroisoquinolin-7-yl acetic acid
RefChem:170758
SCHEMBL30726826
CHEBI:207195

2D Structure

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2D Structure of Penazaphilone G

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9290 92.90%
Caco-2 - 0.8192 81.92%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.6060 60.60%
OATP2B1 inhibitior + 0.5729 57.29%
OATP1B1 inhibitior + 0.8122 81.22%
OATP1B3 inhibitior + 0.9240 92.40%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9962 99.62%
P-glycoprotein inhibitior + 0.8088 80.88%
P-glycoprotein substrate - 0.5183 51.83%
CYP3A4 substrate + 0.6846 68.46%
CYP2C9 substrate + 0.6190 61.90%
CYP2D6 substrate - 0.8777 87.77%
CYP3A4 inhibition - 0.7658 76.58%
CYP2C9 inhibition - 0.6498 64.98%
CYP2C19 inhibition - 0.6974 69.74%
CYP2D6 inhibition - 0.5418 54.18%
CYP1A2 inhibition - 0.7143 71.43%
CYP2C8 inhibition + 0.4930 49.30%
CYP inhibitory promiscuity + 0.6829 68.29%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.4224 42.24%
Eye corrosion - 0.9822 98.22%
Eye irritation - 0.9066 90.66%
Skin irritation - 0.7386 73.86%
Skin corrosion - 0.9164 91.64%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8992 89.92%
Micronuclear + 0.6100 61.00%
Hepatotoxicity + 0.5532 55.32%
skin sensitisation - 0.8302 83.02%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.6098 60.98%
Acute Oral Toxicity (c) III 0.6929 69.29%
Estrogen receptor binding + 0.8262 82.62%
Androgen receptor binding + 0.7849 78.49%
Thyroid receptor binding + 0.6656 66.56%
Glucocorticoid receptor binding + 0.7652 76.52%
Aromatase binding + 0.6106 61.06%
PPAR gamma + 0.7706 77.06%
Honey bee toxicity - 0.8618 86.18%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.6152 61.52%
Fish aquatic toxicity + 0.9707 97.07%

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
CHEMBL2581 P07339 Cathepsin D 98.99% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.85% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.29% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.52% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.48% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.71% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 88.55% 94.75%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.84% 96.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 86.38% 92.86%
CHEMBL4208 P20618 Proteasome component C5 85.49% 90.00%
CHEMBL236 P41143 Delta opioid receptor 84.49% 99.35%
CHEMBL3401 O75469 Pregnane X receptor 82.67% 94.73%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 146682803
LOTUS LTS0241018
wikiData Q105023419