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3-[[7,7-dimethyl-3-(2-methylbut-3-en-2-yl)-2-oxo-1H-pyrano[2,3-g]indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

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 4e5fb52b-0ed4-4821-8b6d-3b490bb9bc6c
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
IUPAC Name 3-[[7,7-dimethyl-3-(2-methylbut-3-en-2-yl)-2-oxo-1H-pyrano[2,3-g]indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILES (Canonical) CC1(C=CC2=C(O1)C=CC3=C2NC(=O)C3(CC4C(=O)N5CCCC5C(=O)N4)C(C)(C)C=C)C
SMILES (Isomeric) CC1(C=CC2=C(O1)C=CC3=C2NC(=O)C3(CC4C(=O)N5CCCC5C(=O)N4)C(C)(C)C=C)C
InChI InChI=1S/C26H31N3O4/c1-6-24(2,3)26(14-17-22(31)29-13-7-8-18(29)21(30)27-17)16-9-10-19-15(20(16)28-23(26)32)11-12-25(4,5)33-19/h6,9-12,17-18H,1,7-8,13-14H2,2-5H3,(H,27,30)(H,28,32)
InChI Key KNFZHRYXLWKRSU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H31N3O4
Molecular Weight 449.50 g/mol
Exact Mass 449.23145648 g/mol
Topological Polar Surface Area (TPSA) 87.70 Ų
XlogP 3.10
Atomic LogP (AlogP) 3.15
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[[7,7-dimethyl-3-(2-methylbut-3-en-2-yl)-2-oxo-1H-pyrano[2,3-g]indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9644 96.44%
Caco-2 - 0.7543 75.43%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.6631 66.31%
OATP2B1 inhibitior - 0.8599 85.99%
OATP1B1 inhibitior + 0.8427 84.27%
OATP1B3 inhibitior + 0.9314 93.14%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7820 78.20%
BSEP inhibitior + 0.9002 90.02%
P-glycoprotein inhibitior + 0.6587 65.87%
P-glycoprotein substrate + 0.6725 67.25%
CYP3A4 substrate + 0.6841 68.41%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8106 81.06%
CYP3A4 inhibition + 0.7572 75.72%
CYP2C9 inhibition - 0.5733 57.33%
CYP2C19 inhibition - 0.5000 50.00%
CYP2D6 inhibition - 0.7795 77.95%
CYP1A2 inhibition - 0.8474 84.74%
CYP2C8 inhibition + 0.5063 50.63%
CYP inhibitory promiscuity + 0.5634 56.34%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6146 61.46%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.9746 97.46%
Skin irritation - 0.7882 78.82%
Skin corrosion - 0.9332 93.32%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7083 70.83%
Micronuclear + 0.8000 80.00%
Hepatotoxicity - 0.5125 51.25%
skin sensitisation - 0.8534 85.34%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.6379 63.79%
Acute Oral Toxicity (c) III 0.6493 64.93%
Estrogen receptor binding + 0.7635 76.35%
Androgen receptor binding + 0.7106 71.06%
Thyroid receptor binding + 0.6500 65.00%
Glucocorticoid receptor binding + 0.7326 73.26%
Aromatase binding + 0.6384 63.84%
PPAR gamma + 0.7251 72.51%
Honey bee toxicity - 0.7822 78.22%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9899 98.99%

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 98.78% 98.95%
CHEMBL1902 P62942 FK506-binding protein 1A 98.02% 97.05%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.68% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.59% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.29% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.22% 96.09%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 94.73% 93.40%
CHEMBL3524 P56524 Histone deacetylase 4 94.42% 92.97%
CHEMBL5608 Q16288 NT-3 growth factor receptor 94.19% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.61% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.64% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.01% 97.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 88.56% 90.08%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.28% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.14% 100.00%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 87.98% 82.38%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 87.91% 91.03%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 86.85% 90.93%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 86.57% 90.24%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 86.52% 93.04%
CHEMBL1937 Q92769 Histone deacetylase 2 85.18% 94.75%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 85.09% 95.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.45% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.37% 99.23%
CHEMBL3310 Q96DB2 Histone deacetylase 11 83.12% 88.56%
CHEMBL332 P03956 Matrix metalloproteinase-1 82.81% 94.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.06% 97.14%
CHEMBL4208 P20618 Proteasome component C5 80.82% 90.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 80.77% 93.99%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.69% 96.77%
CHEMBL333 P08253 Matrix metalloproteinase-2 80.60% 96.31%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 80.54% 96.39%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.25% 92.88%

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 163083072
LOTUS LTS0111474
wikiData Q104170438