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Chaetoglobolsin-510

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 9ab36551-dbae-4667-a9e5-ca0dfcbf5d24
Taxonomy Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones
IUPAC Name (1S,3E,7E,9S,11E,13S,16S,17R,18S)-16-ethyl-18-[(1R)-1-(1H-indol-3-yl)ethyl]-7,9,15-trimethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11,14-tetraene-2,20-dione
SMILES (Canonical) CCC1C2C(NC(=O)C23C(C=CCC(C=C(CCC=CC3=O)C)C)C=C1C)C(C)C4=CNC5=CC=CC=C54
SMILES (Isomeric) CC[C@H]1[C@H]2[C@@H](NC(=O)[C@@]23[C@@H](/C=C/C[C@@H](/C=C(/CC/C=C/C3=O)\C)C)C=C1C)[C@H](C)C4=CNC5=CC=CC=C54
InChI InChI=1S/C34H42N2O2/c1-6-26-23(4)19-25-14-11-13-22(3)18-21(2)12-7-10-17-30(37)34(25)31(26)32(36-33(34)38)24(5)28-20-35-29-16-9-8-15-27(28)29/h8-11,14-20,22,24-26,31-32,35H,6-7,12-13H2,1-5H3,(H,36,38)/b14-11+,17-10+,21-18+/t22-,24+,25-,26+,31-,32-,34+/m0/s1
InChI Key MMDCZRJSKCICND-PYZWPHHPSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C34H42N2O2
Molecular Weight 510.70 g/mol
Exact Mass 510.324628587 g/mol
Topological Polar Surface Area (TPSA) 62.00 Ų
XlogP 6.90
Atomic LogP (AlogP) 7.42
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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Chaetoglobolsin-510
CHEMBL473549

2D Structure

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2D Structure of Chaetoglobolsin-510

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9962 99.62%
Caco-2 - 0.6777 67.77%
Blood Brain Barrier + 0.9500 95.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.4928 49.28%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8680 86.80%
OATP1B3 inhibitior + 0.9401 94.01%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.5000 50.00%
BSEP inhibitior + 1.0000 100.00%
P-glycoprotein inhibitior + 0.8995 89.95%
P-glycoprotein substrate + 0.7093 70.93%
CYP3A4 substrate + 0.6965 69.65%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8841 88.41%
CYP3A4 inhibition + 0.8559 85.59%
CYP2C9 inhibition + 0.7262 72.62%
CYP2C19 inhibition + 0.6782 67.82%
CYP2D6 inhibition - 0.7937 79.37%
CYP1A2 inhibition + 0.7511 75.11%
CYP2C8 inhibition + 0.6481 64.81%
CYP inhibitory promiscuity + 0.9435 94.35%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.4305 43.05%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.9605 96.05%
Skin irritation - 0.7837 78.37%
Skin corrosion - 0.9172 91.72%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9228 92.28%
Micronuclear + 0.7000 70.00%
Hepatotoxicity + 0.5261 52.61%
skin sensitisation - 0.8324 83.24%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.8360 83.60%
Acute Oral Toxicity (c) III 0.4339 43.39%
Estrogen receptor binding + 0.8050 80.50%
Androgen receptor binding + 0.6668 66.68%
Thyroid receptor binding + 0.6588 65.88%
Glucocorticoid receptor binding + 0.8309 83.09%
Aromatase binding + 0.6630 66.30%
PPAR gamma + 0.7834 78.34%
Honey bee toxicity - 0.6530 65.30%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.9741 97.41%

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 97.85% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.09% 95.56%
CHEMBL2581 P07339 Cathepsin D 96.63% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.85% 96.09%
CHEMBL255 P29275 Adenosine A2b receptor 94.10% 98.59%
CHEMBL3310 Q96DB2 Histone deacetylase 11 94.10% 88.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.68% 97.25%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.90% 96.77%
CHEMBL2996 Q05655 Protein kinase C delta 90.97% 97.79%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.86% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.03% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.11% 85.14%
CHEMBL5103 Q969S8 Histone deacetylase 10 88.21% 90.08%
CHEMBL1937 Q92769 Histone deacetylase 2 87.55% 94.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.19% 94.45%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 86.01% 97.64%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.65% 99.23%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.34% 96.47%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 83.24% 90.71%
CHEMBL213 P08588 Beta-1 adrenergic receptor 82.39% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.29% 94.00%
CHEMBL4208 P20618 Proteasome component C5 82.00% 90.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.78% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 81.71% 90.17%
CHEMBL3192 Q9BY41 Histone deacetylase 8 81.19% 93.99%
CHEMBL333 P08253 Matrix metalloproteinase-2 81.18% 96.31%
CHEMBL321 P14780 Matrix metalloproteinase 9 81.12% 92.12%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.01% 95.89%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 80.01% 83.10%

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 11627627
LOTUS LTS0105625
wikiData Q75059874