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(1S,10S)-2,12,16,19,29-pentazaoctacyclo[15.13.1.118,22.01,10.03,8.013,31.023,28.030,32]dotriaconta-3,5,7,13(31),16,18,20,22(32),23,25,27,29-dodecaen-9-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 0c32e96c-3ea2-4eb2-8961-43a82395e1d1
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives > Benzoquinolines > Pyridoacridines > Pyrido[2,3,4-kl]acridines
IUPAC Name (1S,10S)-2,12,16,19,29-pentazaoctacyclo[15.13.1.118,22.01,10.03,8.013,31.023,28.030,32]dotriaconta-3,5,7,13(31),16,18,20,22(32),23,25,27,29-dodecaen-9-one
SMILES (Canonical) C1CN=C2C3=C1NCC4C3(C5=NC6=CC=CC=C6C7=C5C2=NC=C7)NC8=CC=CC=C8C4=O
SMILES (Isomeric) C1CN=C2C3=C1NC[C@H]4[C@]3(C5=NC6=CC=CC=C6C7=C5C2=NC=C7)NC8=CC=CC=C8C4=O
InChI InChI=1S/C27H19N5O/c33-25-16-6-2-4-8-19(16)32-27-17(25)13-30-20-10-12-29-24(22(20)27)23-21-15(9-11-28-23)14-5-1-3-7-18(14)31-26(21)27/h1-9,11,17,30,32H,10,12-13H2/t17-,27+/m1/s1
InChI Key IZXRVAHKTVOIEV-CRYYWNKWSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C27H19N5O
Molecular Weight 429.50 g/mol
Exact Mass 429.15896025 g/mol
Topological Polar Surface Area (TPSA) 79.30 Ų
XlogP 3.10
Atomic LogP (AlogP) 3.97
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,10S)-2,12,16,19,29-pentazaoctacyclo[15.13.1.118,22.01,10.03,8.013,31.023,28.030,32]dotriaconta-3,5,7,13(31),16,18,20,22(32),23,25,27,29-dodecaen-9-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9619 96.19%
Caco-2 - 0.8549 85.49%
Blood Brain Barrier + 0.8234 82.34%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.5363 53.63%
OATP2B1 inhibitior - 0.8576 85.76%
OATP1B1 inhibitior + 0.9062 90.62%
OATP1B3 inhibitior + 0.9405 94.05%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior + 0.7183 71.83%
BSEP inhibitior + 0.9502 95.02%
P-glycoprotein inhibitior + 0.7931 79.31%
P-glycoprotein substrate - 0.5388 53.88%
CYP3A4 substrate + 0.6928 69.28%
CYP2C9 substrate - 0.5877 58.77%
CYP2D6 substrate - 0.8153 81.53%
CYP3A4 inhibition - 0.9371 93.71%
CYP2C9 inhibition - 0.7852 78.52%
CYP2C19 inhibition - 0.7476 74.76%
CYP2D6 inhibition - 0.6302 63.02%
CYP1A2 inhibition + 0.5324 53.24%
CYP2C8 inhibition + 0.6103 61.03%
CYP inhibitory promiscuity - 0.6204 62.04%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6533 65.33%
Eye corrosion - 0.9814 98.14%
Eye irritation - 0.9807 98.07%
Skin irritation - 0.7262 72.62%
Skin corrosion - 0.9163 91.63%
Ames mutagenesis + 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7717 77.17%
Micronuclear + 0.5900 59.00%
Hepatotoxicity + 0.5375 53.75%
skin sensitisation - 0.8112 81.12%
Respiratory toxicity + 0.8889 88.89%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.5547 55.47%
Acute Oral Toxicity (c) III 0.6038 60.38%
Estrogen receptor binding + 0.7791 77.91%
Androgen receptor binding + 0.7502 75.02%
Thyroid receptor binding + 0.5236 52.36%
Glucocorticoid receptor binding + 0.6114 61.14%
Aromatase binding + 0.6764 67.64%
PPAR gamma + 0.8609 86.09%
Honey bee toxicity - 0.8032 80.32%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity - 0.3837 38.37%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.63% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 96.70% 91.49%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 95.87% 99.23%
CHEMBL3524 P56524 Histone deacetylase 4 95.08% 92.97%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.90% 89.00%
CHEMBL2581 P07339 Cathepsin D 93.85% 98.95%
CHEMBL1868 P17948 Vascular endothelial growth factor receptor 1 93.66% 96.47%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.15% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 92.59% 94.75%
CHEMBL4302 P08183 P-glycoprotein 1 91.88% 92.98%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 90.99% 96.67%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 89.69% 94.62%
CHEMBL221 P23219 Cyclooxygenase-1 89.59% 90.17%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.45% 90.08%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 89.24% 95.83%
CHEMBL3310 Q96DB2 Histone deacetylase 11 88.23% 88.56%
CHEMBL240 Q12809 HERG 87.97% 89.76%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 87.68% 97.64%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 86.18% 96.00%
CHEMBL228 P31645 Serotonin transporter 86.09% 95.51%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.85% 97.09%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 85.76% 96.39%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.56% 96.09%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 84.75% 92.67%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.47% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.40% 86.33%
CHEMBL5805 Q9NR97 Toll-like receptor 8 82.95% 96.25%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.93% 93.00%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 82.30% 85.49%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 82.03% 83.00%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 81.11% 94.08%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 80.65% 98.00%
CHEMBL1907598 P05106 Integrin alpha-V/beta-3 80.18% 95.71%

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 100948135
LOTUS LTS0159413
wikiData Q105123575