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Eupenicilazaphilone C

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 55624d6b-42d2-47a4-bc2d-f6ec5c3abd04
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
IUPAC Name [(7R,8R,8aR)-5-chloro-3-[(E,3S,4R,5S)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate
SMILES (Canonical) CCC(C)C(C(C)(C=CC1=CC2=C(C(=O)C(C(C2CO1)OC(=O)C)(C)O)Cl)O)O
SMILES (Isomeric) CC[C@H](C)[C@H]([C@](C)(/C=C/C1=CC2=C(C(=O)[C@]([C@@H]([C@H]2CO1)OC(=O)C)(C)O)Cl)O)O
InChI InChI=1S/C21H29ClO7/c1-6-11(2)17(24)20(4,26)8-7-13-9-14-15(10-28-13)19(29-12(3)23)21(5,27)18(25)16(14)22/h7-9,11,15,17,19,24,26-27H,6,10H2,1-5H3/b8-7+/t11-,15-,17+,19+,20-,21-/m0/s1
InChI Key BPFKUKMOOOUEPT-QTKYNUCXSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C21H29ClO7
Molecular Weight 428.90 g/mol
Exact Mass 428.1601810 g/mol
Topological Polar Surface Area (TPSA) 113.00 Ų
XlogP 1.60
Atomic LogP (AlogP) 1.99
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

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[(7R,8R,8aR)-5-chloro-3-[(E,3S,4R,5S)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate
((7R,8R,8aR)-5-chloro-3-((E,3S,4R,5S)-3,4-dihydroxy-3,5-dimethylhept-1-enyl)-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl) acetate
RefChem:139463
SCHEMBL24210611
CHEBI:218026

2D Structure

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2D Structure of Eupenicilazaphilone C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9540 95.40%
Caco-2 - 0.7035 70.35%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7289 72.89%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8482 84.82%
OATP1B3 inhibitior + 0.8354 83.54%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.5645 56.45%
P-glycoprotein inhibitior - 0.6295 62.95%
P-glycoprotein substrate - 0.5679 56.79%
CYP3A4 substrate + 0.6562 65.62%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8970 89.70%
CYP3A4 inhibition - 0.7894 78.94%
CYP2C9 inhibition - 0.6923 69.23%
CYP2C19 inhibition - 0.7003 70.03%
CYP2D6 inhibition - 0.8827 88.27%
CYP1A2 inhibition - 0.6913 69.13%
CYP2C8 inhibition + 0.4770 47.70%
CYP inhibitory promiscuity - 0.6834 68.34%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.4700 47.00%
Eye corrosion - 0.9851 98.51%
Eye irritation - 0.9704 97.04%
Skin irritation - 0.6190 61.90%
Skin corrosion - 0.9236 92.36%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3977 39.77%
Micronuclear - 0.6441 64.41%
Hepatotoxicity + 0.6324 63.24%
skin sensitisation - 0.8281 82.81%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity + 0.6724 67.24%
Acute Oral Toxicity (c) III 0.6425 64.25%
Estrogen receptor binding + 0.7675 76.75%
Androgen receptor binding + 0.6643 66.43%
Thyroid receptor binding + 0.6497 64.97%
Glucocorticoid receptor binding + 0.5968 59.68%
Aromatase binding + 0.6235 62.35%
PPAR gamma + 0.6396 63.96%
Honey bee toxicity - 0.7258 72.58%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9918 99.18%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.06% 97.25%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 99.03% 89.34%
CHEMBL2581 P07339 Cathepsin D 98.28% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.27% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.26% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.11% 91.11%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 95.37% 96.77%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.41% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.59% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.99% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 91.49% 94.73%
CHEMBL340 P08684 Cytochrome P450 3A4 86.95% 91.19%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.48% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.16% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.96% 100.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.59% 92.88%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 84.13% 100.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.96% 95.71%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.80% 89.50%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.62% 98.75%
CHEMBL5028 O14672 ADAM10 81.53% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.39% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.55% 91.07%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.47% 96.90%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.44% 92.62%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.31% 82.50%

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 139591270
LOTUS LTS0253790
wikiData Q104942030