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Chaetoglobosin J

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 f330de7d-7f26-4d72-9199-c07899e6ad5a
Taxonomy Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones
IUPAC Name (1S,3E,6R,7E,9S,11E,13S,16S,17R,18S)-6-hydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,14-tetraene-2,5,20-trione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H36N2O4/c1-18-8-7-9-23-15-19(2)21(4)29-26(16-22-17-33-25-11-6-5-10-24(22)25)34-31(38)32(23,29)28(36)13-12-27(35)30(37)20(3)14-18/h5-7,9-15,17-18,21,23,26,29-30,33,37H,8,16H2,1-4H3,(H,34,38)/b9-7+,13-12+,20-14+/t18-,21+,23-,26-,29-,30+,32+/m0/s1
InChI Key XSYISNGSIFFBMR-YGCMOINNSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C32H36N2O4
Molecular Weight 512.60 g/mol
Exact Mass 512.26750763 g/mol
Topological Polar Surface Area (TPSA) 99.30 Ų
XlogP 4.30
Atomic LogP (AlogP) 4.62
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

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CHEBI:68735
Cheatoglobosin J
65745-47-3
SCHEMBL33739
CHEMBL488099
XSYISNGSIFFBMR-YGCMOINNSA-
Q27137154
(1S,3E,6R,7E,9S,11E,13S,16S,17R,18S)-6-hydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,14-tetraene-2,5,20-trione
(3S,3aR,4S,6aS,7E,10S,11E,13R,15E,17aS)-13-hydroxy-3-(1H-indol-3-ylmethyl)-4,5,10,12-tetramethyl-2,3,3a,4,6a,9,10,13-octahydro-1H-cyclotrideca[d]isoindole-1,14,17-trione
InChI=1/C32H36N2O4/c1-18-8-7-9-23-15-19(2)21(4)29-26(16-22-17-33-25-11-6-5-10-24(22)25)34-31(38)32(23,29)28(36)13-12-27(35)30(37)20(3)14-18/h5-7,9-15,17-18,21,23,26,29-30,33,37H,8,16H2,1-4H3,(H,34,38)/b9-7+,13-12+,20-14+/t18-,21+,23-,26-,29-,30+,32+/m0/s1

2D Structure

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2D Structure of Chaetoglobosin J

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9868 98.68%
Caco-2 - 0.7905 79.05%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Plasma membrane 0.5073 50.73%
OATP2B1 inhibitior - 0.8575 85.75%
OATP1B1 inhibitior + 0.8678 86.78%
OATP1B3 inhibitior + 0.9261 92.61%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9932 99.32%
P-glycoprotein inhibitior + 0.7620 76.20%
P-glycoprotein substrate + 0.6865 68.65%
CYP3A4 substrate + 0.7011 70.11%
CYP2C9 substrate - 0.8000 80.00%
CYP2D6 substrate - 0.8463 84.63%
CYP3A4 inhibition - 0.8115 81.15%
CYP2C9 inhibition - 0.6490 64.90%
CYP2C19 inhibition - 0.7230 72.30%
CYP2D6 inhibition - 0.8501 85.01%
CYP1A2 inhibition - 0.7864 78.64%
CYP2C8 inhibition + 0.5928 59.28%
CYP inhibitory promiscuity + 0.7224 72.24%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.4059 40.59%
Eye corrosion - 0.9916 99.16%
Eye irritation - 0.9645 96.45%
Skin irritation - 0.7774 77.74%
Skin corrosion - 0.9389 93.89%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7267 72.67%
Micronuclear + 0.7700 77.00%
Hepatotoxicity + 0.6051 60.51%
skin sensitisation - 0.8591 85.91%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.7574 75.74%
Acute Oral Toxicity (c) II 0.4829 48.29%
Estrogen receptor binding + 0.7939 79.39%
Androgen receptor binding + 0.6485 64.85%
Thyroid receptor binding + 0.6898 68.98%
Glucocorticoid receptor binding + 0.8262 82.62%
Aromatase binding + 0.5906 59.06%
PPAR gamma + 0.7594 75.94%
Honey bee toxicity - 0.7549 75.49%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9136 91.36%

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 99.19% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.52% 95.56%
CHEMBL2581 P07339 Cathepsin D 97.46% 98.95%
CHEMBL3310 Q96DB2 Histone deacetylase 11 95.79% 88.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.93% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.47% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.33% 85.14%
CHEMBL3192 Q9BY41 Histone deacetylase 8 91.37% 93.99%
CHEMBL255 P29275 Adenosine A2b receptor 90.47% 98.59%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.77% 97.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.16% 90.08%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.68% 94.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.33% 92.62%
CHEMBL1937 Q92769 Histone deacetylase 2 88.07% 94.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.60% 99.23%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 87.33% 97.64%
CHEMBL213 P08588 Beta-1 adrenergic receptor 85.16% 95.56%
CHEMBL2996 Q05655 Protein kinase C delta 82.99% 97.79%
CHEMBL2535 P11166 Glucose transporter 82.68% 98.75%
CHEMBL4208 P20618 Proteasome component C5 80.72% 90.00%

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 15043485
LOTUS LTS0233450
wikiData Q27137154