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8-(4,8-Dimethylnona-3,7-dienyl)-5,7-dihydroxy-8-methyl-2-(2-oxopiperidin-3-yl)-1,6,7,9-tetrahydrobenzo[e]isoindol-3-one

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 cf9c47c8-1d0f-475c-b0f3-fb305e654e17
Taxonomy Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones
IUPAC Name 8-(4,8-dimethylnona-3,7-dienyl)-5,7-dihydroxy-8-methyl-2-(2-oxopiperidin-3-yl)-1,6,7,9-tetrahydrobenzo[e]isoindol-3-one
SMILES (Canonical) CC(=CCCC(=CCCC1(CC2=C3CN(C(=O)C3=CC(=C2CC1O)O)C4CCCNC4=O)C)C)C
SMILES (Isomeric) CC(=CCCC(=CCCC1(CC2=C3CN(C(=O)C3=CC(=C2CC1O)O)C4CCCNC4=O)C)C)C
InChI InChI=1S/C29H40N2O4/c1-18(2)8-5-9-19(3)10-6-12-29(4)16-22-20(15-26(29)33)25(32)14-21-23(22)17-31(28(21)35)24-11-7-13-30-27(24)34/h8,10,14,24,26,32-33H,5-7,9,11-13,15-17H2,1-4H3,(H,30,34)
InChI Key IBCMWJUMZHAYIW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H40N2O4
Molecular Weight 480.60 g/mol
Exact Mass 480.29880776 g/mol
Topological Polar Surface Area (TPSA) 89.90 Ų
XlogP 5.00
Atomic LogP (AlogP) 4.57
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 8-(4,8-Dimethylnona-3,7-dienyl)-5,7-dihydroxy-8-methyl-2-(2-oxopiperidin-3-yl)-1,6,7,9-tetrahydrobenzo[e]isoindol-3-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9761 97.61%
Caco-2 - 0.7908 79.08%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.6277 62.77%
OATP2B1 inhibitior - 0.8574 85.74%
OATP1B1 inhibitior + 0.8399 83.99%
OATP1B3 inhibitior + 0.9274 92.74%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7421 74.21%
BSEP inhibitior + 0.9496 94.96%
P-glycoprotein inhibitior + 0.6587 65.87%
P-glycoprotein substrate + 0.6489 64.89%
CYP3A4 substrate + 0.6692 66.92%
CYP2C9 substrate - 0.8075 80.75%
CYP2D6 substrate - 0.8474 84.74%
CYP3A4 inhibition - 0.6142 61.42%
CYP2C9 inhibition - 0.6654 66.54%
CYP2C19 inhibition - 0.6329 63.29%
CYP2D6 inhibition - 0.8525 85.25%
CYP1A2 inhibition - 0.9227 92.27%
CYP2C8 inhibition + 0.5196 51.96%
CYP inhibitory promiscuity - 0.6849 68.49%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6037 60.37%
Eye corrosion - 0.9884 98.84%
Eye irritation - 0.9482 94.82%
Skin irritation - 0.7722 77.22%
Skin corrosion - 0.9184 91.84%
Ames mutagenesis - 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4174 41.74%
Micronuclear + 0.8000 80.00%
Hepatotoxicity - 0.5500 55.00%
skin sensitisation - 0.8642 86.42%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity + 0.5798 57.98%
Acute Oral Toxicity (c) III 0.6289 62.89%
Estrogen receptor binding + 0.6406 64.06%
Androgen receptor binding + 0.6605 66.05%
Thyroid receptor binding + 0.5327 53.27%
Glucocorticoid receptor binding + 0.6109 61.09%
Aromatase binding + 0.6357 63.57%
PPAR gamma + 0.7101 71.01%
Honey bee toxicity - 0.8137 81.37%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9737 97.37%

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 99.03% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.86% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.64% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.75% 85.14%
CHEMBL1902 P62942 FK506-binding protein 1A 94.38% 97.05%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.43% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.28% 89.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 90.92% 91.03%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 90.65% 93.40%
CHEMBL213 P08588 Beta-1 adrenergic receptor 89.80% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.96% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.41% 100.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.23% 93.03%
CHEMBL217 P14416 Dopamine D2 receptor 88.15% 95.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.79% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.58% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.17% 95.89%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 85.26% 90.24%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.02% 90.71%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.15% 92.88%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.78% 91.24%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.00% 97.25%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 82.73% 82.38%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.95% 92.94%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.18% 99.23%
CHEMBL4208 P20618 Proteasome component C5 81.14% 90.00%

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 162815386
LOTUS LTS0130683
wikiData Q104168585