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Naseseazine C

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 6d1377ef-372a-4886-84ae-db4919efc4e8
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles
IUPAC Name (1S,4S,10S,12R)-12-[3-[[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]-1H-indol-5-yl]-2,8,19-triazapentacyclo[10.7.0.02,10.04,8.013,18]nonadeca-13,15,17-triene-3,9-dione
SMILES (Canonical) C1CC2C(=O)N3C(CC4(C3NC5=CC=CC=C54)C6=CC7=C(C=C6)NC=C7CC8C(=O)N9CCCC9C(=O)N8)C(=O)N2C1
SMILES (Isomeric) C1C[C@H]2C(=O)N3[C@@H](C[C@@]4([C@H]3NC5=CC=CC=C54)C6=CC7=C(C=C6)NC=C7C[C@H]8C(=O)N9CCC[C@H]9C(=O)N8)C(=O)N2C1
InChI InChI=1S/C32H32N6O4/c39-27-24-7-3-11-36(24)28(40)23(34-27)13-17-16-33-21-10-9-18(14-19(17)21)32-15-26-29(41)37-12-4-8-25(37)30(42)38(26)31(32)35-22-6-2-1-5-20(22)32/h1-2,5-6,9-10,14,16,23-26,31,33,35H,3-4,7-8,11-13,15H2,(H,34,39)/t23-,24-,25-,26-,31-,32+/m0/s1
InChI Key LQDCHAOARKZZQM-QWEVHVQISA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H32N6O4
Molecular Weight 564.60 g/mol
Exact Mass 564.24850352 g/mol
Topological Polar Surface Area (TPSA) 118.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 1.84
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Naseseazine C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9577 95.77%
Caco-2 - 0.8632 86.32%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.8055 80.55%
OATP2B1 inhibitior - 0.7165 71.65%
OATP1B1 inhibitior + 0.8658 86.58%
OATP1B3 inhibitior + 0.9378 93.78%
MATE1 inhibitior - 0.6800 68.00%
OCT2 inhibitior - 0.6608 66.08%
BSEP inhibitior + 0.9879 98.79%
P-glycoprotein inhibitior + 0.8715 87.15%
P-glycoprotein substrate + 0.7720 77.20%
CYP3A4 substrate + 0.6942 69.42%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8147 81.47%
CYP3A4 inhibition + 0.6407 64.07%
CYP2C9 inhibition + 0.6932 69.32%
CYP2C19 inhibition + 0.5168 51.68%
CYP2D6 inhibition - 0.7259 72.59%
CYP1A2 inhibition + 0.5496 54.96%
CYP2C8 inhibition + 0.5440 54.40%
CYP inhibitory promiscuity + 0.7069 70.69%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6648 66.48%
Eye corrosion - 0.9916 99.16%
Eye irritation - 0.9513 95.13%
Skin irritation - 0.7766 77.66%
Skin corrosion - 0.9470 94.70%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3922 39.22%
Micronuclear + 0.8700 87.00%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.8936 89.36%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity + 0.5685 56.85%
Acute Oral Toxicity (c) III 0.5260 52.60%
Estrogen receptor binding + 0.7671 76.71%
Androgen receptor binding + 0.7365 73.65%
Thyroid receptor binding + 0.5253 52.53%
Glucocorticoid receptor binding + 0.5845 58.45%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.7180 71.80%
Honey bee toxicity - 0.7926 79.26%
Biodegradation - 1.0000 100.00%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 0.7735 77.35%

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
CHEMBL3524 P56524 Histone deacetylase 4 99.60% 92.97%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.20% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.40% 85.14%
CHEMBL2581 P07339 Cathepsin D 98.20% 98.95%
CHEMBL228 P31645 Serotonin transporter 96.37% 95.51%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.70% 96.09%
CHEMBL204 P00734 Thrombin 95.49% 96.01%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 95.35% 90.71%
CHEMBL1902 P62942 FK506-binding protein 1A 95.28% 97.05%
CHEMBL1937 Q92769 Histone deacetylase 2 94.45% 94.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.20% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.23% 95.56%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 91.91% 96.39%
CHEMBL217 P14416 Dopamine D2 receptor 91.90% 95.62%
CHEMBL3310 Q96DB2 Histone deacetylase 11 91.64% 88.56%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 91.61% 82.69%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 91.36% 93.03%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 91.34% 97.64%
CHEMBL325 Q13547 Histone deacetylase 1 91.32% 95.92%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.14% 95.89%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 90.77% 93.04%
CHEMBL1914 P06276 Butyrylcholinesterase 89.58% 95.00%
CHEMBL333 P08253 Matrix metalloproteinase-2 89.26% 96.31%
CHEMBL238 Q01959 Dopamine transporter 88.95% 95.88%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 88.37% 89.62%
CHEMBL255 P29275 Adenosine A2b receptor 87.93% 98.59%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.87% 94.45%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 87.64% 94.62%
CHEMBL213 P08588 Beta-1 adrenergic receptor 87.24% 95.56%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 86.49% 93.40%
CHEMBL222 P23975 Norepinephrine transporter 83.93% 96.06%
CHEMBL3384 Q16512 Protein kinase N1 83.88% 80.71%
CHEMBL2535 P11166 Glucose transporter 83.73% 98.75%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.64% 92.62%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 83.52% 82.38%
CHEMBL4531 P17931 Galectin-3 83.48% 96.90%
CHEMBL264 Q9Y5N1 Histamine H3 receptor 83.48% 91.43%
CHEMBL5203 P33316 dUTP pyrophosphatase 83.31% 99.18%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 82.54% 92.67%
CHEMBL5805 Q9NR97 Toll-like receptor 8 82.24% 96.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.34% 100.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.27% 90.08%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.75% 89.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.58% 92.94%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 80.28% 90.24%

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 132494535
LOTUS LTS0107002
wikiData Q77421040