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NCGC00380405-01_C24H35NO5_1H-Cycloundec[d]isoindole-1,12,15-trione, 2,3,3a,4,6a,9,10,11,13,14-decahydro-11,13-dihydroxy-4,5,8-trimethyl-3-(2-methylpropyl)-, (7E)-

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 f93eac51-17e7-4f48-a079-bcf2c1736381
Taxonomy Organoheterocyclic compounds > Isoindoles and derivatives > Isoindoles
IUPAC Name 4,6-dihydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,5,18-trione
SMILES (Canonical) CC1C2C(NC(=O)C23C(C=C(CCC(C(=O)C(CC3=O)O)O)C)C=C1C)CC(C)C
SMILES (Isomeric) CC1C2C(NC(=O)C23C(C=C(CCC(C(=O)C(CC3=O)O)O)C)C=C1C)CC(C)C
InChI InChI=1S/C24H35NO5/c1-12(2)8-17-21-15(5)14(4)10-16-9-13(3)6-7-18(26)22(29)19(27)11-20(28)24(16,21)23(30)25-17/h9-10,12,15-19,21,26-27H,6-8,11H2,1-5H3,(H,25,30)
InChI Key KBJKWXDTUOJWAI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C24H35NO5
Molecular Weight 417.50 g/mol
Exact Mass 417.25152322 g/mol
Topological Polar Surface Area (TPSA) 104.00 Ų
XlogP 2.00
Atomic LogP (AlogP) 2.34
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of NCGC00380405-01_C24H35NO5_1H-Cycloundec[d]isoindole-1,12,15-trione, 2,3,3a,4,6a,9,10,11,13,14-decahydro-11,13-dihydroxy-4,5,8-trimethyl-3-(2-methylpropyl)-, (7E)-

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9859 98.59%
Caco-2 - 0.5373 53.73%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.6378 63.78%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9096 90.96%
OATP1B3 inhibitior + 0.9266 92.66%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5822 58.22%
BSEP inhibitior + 0.5655 56.55%
P-glycoprotein inhibitior - 0.6914 69.14%
P-glycoprotein substrate + 0.5879 58.79%
CYP3A4 substrate + 0.6221 62.21%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8255 82.55%
CYP3A4 inhibition - 0.9294 92.94%
CYP2C9 inhibition - 0.7639 76.39%
CYP2C19 inhibition - 0.7806 78.06%
CYP2D6 inhibition - 0.9355 93.55%
CYP1A2 inhibition - 0.8361 83.61%
CYP2C8 inhibition - 0.8084 80.84%
CYP inhibitory promiscuity - 0.6680 66.80%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5540 55.40%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9754 97.54%
Skin irritation - 0.6979 69.79%
Skin corrosion - 0.9052 90.52%
Ames mutagenesis - 0.6191 61.91%
Human Ether-a-go-go-Related Gene inhibition - 0.5924 59.24%
Micronuclear + 0.6100 61.00%
Hepatotoxicity - 0.5074 50.74%
skin sensitisation - 0.8331 83.31%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.7408 74.08%
Acute Oral Toxicity (c) III 0.4567 45.67%
Estrogen receptor binding + 0.6268 62.68%
Androgen receptor binding + 0.6868 68.68%
Thyroid receptor binding + 0.5871 58.71%
Glucocorticoid receptor binding + 0.8059 80.59%
Aromatase binding + 0.5693 56.93%
PPAR gamma + 0.5768 57.68%
Honey bee toxicity - 0.8545 85.45%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.7714 77.14%

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 98.29% 98.95%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 93.63% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.85% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.30% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.67% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.63% 96.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.42% 93.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.29% 91.11%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 87.50% 93.03%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 86.10% 86.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.86% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.43% 99.23%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.04% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.95% 94.45%
CHEMBL213 P08588 Beta-1 adrenergic receptor 84.34% 95.56%
CHEMBL2996 Q05655 Protein kinase C delta 84.13% 97.79%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.58% 92.94%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 82.13% 96.38%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.88% 86.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.56% 100.00%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 80.36% 97.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.04% 89.00%

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 134743118
LOTUS LTS0051353
wikiData Q104170106