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5-chloro-12'-hydroxy-7,7,10',10'-tetramethylspiro[1H-pyrano[2,3-g]indole-3,11'-3,13-diazatetracyclo[5.5.2.01,9.03,7]tetradecane]-2,2',14'-trione

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 9320ce9e-0220-4bbd-beda-3f0387db8aa6
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
IUPAC Name 5-chloro-12'-hydroxy-7,7,10',10'-tetramethylspiro[1H-pyrano[2,3-g]indole-3,11'-3,13-diazatetracyclo[5.5.2.01,9.03,7]tetradecane]-2,2',14'-trione
SMILES (Canonical) CC1(C=CC2=C3C(=CC(=C2O1)Cl)C4(C(C56C(C4(C)C)CC7(CCCN7C5=O)C(=O)N6)O)C(=O)N3)C
SMILES (Isomeric) CC1(C=CC2=C3C(=CC(=C2O1)Cl)C4(C(C56C(C4(C)C)CC7(CCCN7C5=O)C(=O)N6)O)C(=O)N3)C
InChI InChI=1S/C26H28ClN3O5/c1-22(2)8-6-12-16-13(10-14(27)17(12)35-22)25(20(33)28-16)18(31)26-15(23(25,3)4)11-24(19(32)29-26)7-5-9-30(24)21(26)34/h6,8,10,15,18,31H,5,7,9,11H2,1-4H3,(H,28,33)(H,29,32)
InChI Key TVZRVAVYSDCSKC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H28ClN3O5
Molecular Weight 498.00 g/mol
Exact Mass 497.1717487 g/mol
Topological Polar Surface Area (TPSA) 108.00 Ų
XlogP 1.80
Atomic LogP (AlogP) 2.36
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5-chloro-12'-hydroxy-7,7,10',10'-tetramethylspiro[1H-pyrano[2,3-g]indole-3,11'-3,13-diazatetracyclo[5.5.2.01,9.03,7]tetradecane]-2,2',14'-trione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9539 95.39%
Caco-2 - 0.7989 79.89%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability + 0.5714 57.14%
Subcellular localzation Mitochondria 0.6459 64.59%
OATP2B1 inhibitior - 0.8534 85.34%
OATP1B1 inhibitior + 0.8700 87.00%
OATP1B3 inhibitior + 0.9329 93.29%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.7980 79.80%
P-glycoprotein inhibitior - 0.4600 46.00%
P-glycoprotein substrate + 0.6202 62.02%
CYP3A4 substrate + 0.6987 69.87%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8074 80.74%
CYP3A4 inhibition - 0.9348 93.48%
CYP2C9 inhibition - 0.6463 64.63%
CYP2C19 inhibition - 0.6120 61.20%
CYP2D6 inhibition - 0.8108 81.08%
CYP1A2 inhibition - 0.8061 80.61%
CYP2C8 inhibition + 0.4749 47.49%
CYP inhibitory promiscuity - 0.7118 71.18%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7313 73.13%
Carcinogenicity (trinary) Non-required 0.5832 58.32%
Eye corrosion - 0.9858 98.58%
Eye irritation - 0.9657 96.57%
Skin irritation - 0.7712 77.12%
Skin corrosion - 0.9280 92.80%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7406 74.06%
Micronuclear + 0.8400 84.00%
Hepatotoxicity - 0.5469 54.69%
skin sensitisation - 0.8324 83.24%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.7718 77.18%
Acute Oral Toxicity (c) III 0.6465 64.65%
Estrogen receptor binding + 0.6998 69.98%
Androgen receptor binding + 0.7613 76.13%
Thyroid receptor binding + 0.6880 68.80%
Glucocorticoid receptor binding + 0.7250 72.50%
Aromatase binding + 0.7708 77.08%
PPAR gamma + 0.6910 69.10%
Honey bee toxicity - 0.7549 75.49%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9863 98.63%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.51% 94.45%
CHEMBL2581 P07339 Cathepsin D 97.66% 98.95%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 96.24% 95.34%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.18% 96.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 96.05% 96.77%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.19% 91.11%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.94% 90.71%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 91.86% 93.40%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.68% 86.33%
CHEMBL238 Q01959 Dopamine transporter 90.14% 95.88%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 89.36% 92.29%
CHEMBL3012 Q13946 Phosphodiesterase 7A 88.95% 99.29%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.53% 95.56%
CHEMBL4208 P20618 Proteasome component C5 88.43% 90.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.83% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.48% 97.25%
CHEMBL1914 P06276 Butyrylcholinesterase 85.33% 95.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.03% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.74% 85.14%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.73% 96.61%
CHEMBL221 P23219 Cyclooxygenase-1 82.66% 90.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.29% 89.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.82% 82.69%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.59% 91.03%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.35% 94.00%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 80.82% 90.24%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.78% 97.50%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 80.43% 98.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.36% 96.90%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.06% 97.14%

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 78155617
LOTUS LTS0151706
wikiData Q104197879