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(1S,4R,12S,13R,20R)-5,16-diazahexacyclo[11.6.1.11,4.04,12.06,11.016,20]henicosa-6,8,10-trien-2-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 923ab45d-4746-4e3c-9c2e-891f91fc8c45
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Carbazoles
IUPAC Name (1S,4R,12S,13R,20R)-5,16-diazahexacyclo[11.6.1.11,4.04,12.06,11.016,20]henicosa-6,8,10-trien-2-one
SMILES (Canonical) C1CC23CC4(CC2=O)C(C5C3N(C1)CC5)C6=CC=CC=C6N4
SMILES (Isomeric) C1C[C@@]23C[C@@]4(CC2=O)[C@@H]([C@@H]5[C@H]3N(C1)CC5)C6=CC=CC=C6N4
InChI InChI=1S/C19H22N2O/c22-15-10-19-11-18(15)7-3-8-21-9-6-13(17(18)21)16(19)12-4-1-2-5-14(12)20-19/h1-2,4-5,13,16-17,20H,3,6-11H2/t13-,16-,17-,18-,19+/m1/s1
InChI Key KQOTZCMTYZMKDE-PYJZQUQOSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C19H22N2O
Molecular Weight 294.40 g/mol
Exact Mass 294.173213330 g/mol
Topological Polar Surface Area (TPSA) 32.30 Ų
XlogP 2.00
Atomic LogP (AlogP) 2.78
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,4R,12S,13R,20R)-5,16-diazahexacyclo[11.6.1.11,4.04,12.06,11.016,20]henicosa-6,8,10-trien-2-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9916 99.16%
Caco-2 + 0.7164 71.64%
Blood Brain Barrier + 0.8879 88.79%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.5362 53.62%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9102 91.02%
OATP1B3 inhibitior + 0.9495 94.95%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior + 0.5500 55.00%
BSEP inhibitior - 0.5748 57.48%
P-glycoprotein inhibitior - 0.8144 81.44%
P-glycoprotein substrate - 0.6315 63.15%
CYP3A4 substrate + 0.6500 65.00%
CYP2C9 substrate + 0.5440 54.40%
CYP2D6 substrate + 0.5447 54.47%
CYP3A4 inhibition + 0.5635 56.35%
CYP2C9 inhibition - 0.7818 78.18%
CYP2C19 inhibition - 0.7994 79.94%
CYP2D6 inhibition + 0.6995 69.95%
CYP1A2 inhibition - 0.5138 51.38%
CYP2C8 inhibition - 0.7522 75.22%
CYP inhibitory promiscuity - 0.5485 54.85%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6353 63.53%
Eye corrosion - 0.9800 98.00%
Eye irritation - 0.9975 99.75%
Skin irritation - 0.7429 74.29%
Skin corrosion - 0.8871 88.71%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7166 71.66%
Micronuclear + 0.6100 61.00%
Hepatotoxicity + 0.7552 75.52%
skin sensitisation - 0.8424 84.24%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity + 0.4728 47.28%
Acute Oral Toxicity (c) II 0.4574 45.74%
Estrogen receptor binding + 0.5711 57.11%
Androgen receptor binding + 0.7594 75.94%
Thyroid receptor binding - 0.5749 57.49%
Glucocorticoid receptor binding - 0.6072 60.72%
Aromatase binding + 0.6464 64.64%
PPAR gamma - 0.5000 50.00%
Honey bee toxicity - 0.8030 80.30%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity - 0.7387 73.87%

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
CHEMBL240 Q12809 HERG 98.70% 89.76%
CHEMBL2581 P07339 Cathepsin D 97.43% 98.95%
CHEMBL1937 Q92769 Histone deacetylase 2 95.86% 94.75%
CHEMBL3524 P56524 Histone deacetylase 4 95.48% 92.97%
CHEMBL228 P31645 Serotonin transporter 95.10% 95.51%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.66% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.20% 95.56%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 91.16% 93.40%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.02% 97.25%
CHEMBL3192 Q9BY41 Histone deacetylase 8 90.30% 93.99%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 89.93% 93.03%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.80% 97.09%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 89.19% 85.49%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 88.84% 93.04%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.72% 82.69%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.48% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.06% 99.23%
CHEMBL238 Q01959 Dopamine transporter 86.74% 95.88%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 86.30% 92.67%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 85.08% 95.83%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 84.22% 94.78%
CHEMBL222 P23975 Norepinephrine transporter 83.96% 96.06%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 83.57% 90.71%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 82.23% 90.24%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.27% 90.08%
CHEMBL284 P27487 Dipeptidyl peptidase IV 80.26% 95.69%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 80.21% 98.00%

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.
Kopsia teoi

Cross-Links

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PubChem 163093758
LOTUS LTS0218270
wikiData Q105144676