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7-Chloro-4,6-dimethoxy-5'-methyl-3'-(3-methylbutylamino)spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-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 1f413d93-99aa-4d0f-87da-93f31d1b63bb
Taxonomy Organoheterocyclic compounds > Benzofurans
IUPAC Name 7-chloro-4,6-dimethoxy-5'-methyl-3'-(3-methylbutylamino)spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
SMILES (Canonical) CC1CC(=CC(=O)C12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)NCCC(C)C
SMILES (Isomeric) CC1CC(=CC(=O)C12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)NCCC(C)C
InChI InChI=1S/C21H26ClNO5/c1-11(2)6-7-23-13-8-12(3)21(16(24)9-13)20(25)17-14(26-4)10-15(27-5)18(22)19(17)28-21/h9-12,23H,6-8H2,1-5H3
InChI Key FWXSSMAVADBBBU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C21H26ClNO5
Molecular Weight 407.90 g/mol
Exact Mass 407.1499506 g/mol
Topological Polar Surface Area (TPSA) 73.90 Ų
XlogP 4.70
Atomic LogP (AlogP) 3.80
H-Bond Acceptor 6
H-Bond Donor 1
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7-Chloro-4,6-dimethoxy-5'-methyl-3'-(3-methylbutylamino)spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9969 99.69%
Caco-2 + 0.5372 53.72%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability + 0.6000 60.00%
Subcellular localzation Mitochondria 0.5832 58.32%
OATP2B1 inhibitior - 0.8601 86.01%
OATP1B1 inhibitior + 0.9102 91.02%
OATP1B3 inhibitior + 0.9303 93.03%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.6144 61.44%
P-glycoprotein inhibitior + 0.5778 57.78%
P-glycoprotein substrate + 0.7239 72.39%
CYP3A4 substrate + 0.6207 62.07%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7904 79.04%
CYP3A4 inhibition + 0.5734 57.34%
CYP2C9 inhibition - 0.5925 59.25%
CYP2C19 inhibition + 0.5335 53.35%
CYP2D6 inhibition - 0.6799 67.99%
CYP1A2 inhibition - 0.5530 55.30%
CYP2C8 inhibition - 0.6099 60.99%
CYP inhibitory promiscuity + 0.8222 82.22%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7210 72.10%
Carcinogenicity (trinary) Non-required 0.4986 49.86%
Eye corrosion - 0.9859 98.59%
Eye irritation - 0.9879 98.79%
Skin irritation - 0.7516 75.16%
Skin corrosion - 0.9212 92.12%
Ames mutagenesis - 0.7600 76.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6386 63.86%
Micronuclear + 0.5100 51.00%
Hepatotoxicity + 0.6802 68.02%
skin sensitisation - 0.8164 81.64%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.6625 66.25%
Acute Oral Toxicity (c) III 0.5661 56.61%
Estrogen receptor binding + 0.6787 67.87%
Androgen receptor binding + 0.8447 84.47%
Thyroid receptor binding + 0.6599 65.99%
Glucocorticoid receptor binding + 0.7770 77.70%
Aromatase binding + 0.6769 67.69%
PPAR gamma + 0.7858 78.58%
Honey bee toxicity - 0.7561 75.61%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.6800 68.00%
Fish aquatic toxicity + 0.9958 99.58%

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 99.03% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.30% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.11% 98.95%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 91.22% 97.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.88% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 89.73% 94.73%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.85% 90.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.45% 86.33%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 87.80% 94.03%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.50% 85.14%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.21% 96.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.48% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.25% 95.56%
CHEMBL2413 P32246 C-C chemokine receptor type 1 85.19% 89.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.16% 97.09%
CHEMBL4805 Q99572 P2X purinoceptor 7 83.81% 97.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.29% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.57% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.37% 95.89%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.11% 96.90%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.78% 86.92%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.71% 100.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 80.82% 94.80%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.46% 92.62%
CHEMBL2535 P11166 Glucose transporter 80.19% 98.75%

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 162815933
LOTUS LTS0254139
wikiData Q104166866