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12-Deoxyascididemin

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 3461837e-6377-4699-bddc-9622b2f730b4
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives > Benzoquinolines > Pyridoacridines > Pyrido[2,3,4-kl]acridines
IUPAC Name 2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9(21),10,12,14(19),15,17-decaene
SMILES (Canonical) C1=CC=C2C(=C1)C3=C4C(=CC5=C(C4=NC=C3)N=CC=C5)N2
SMILES (Isomeric) C1=CC=C2C(=C1)C3=C4C(=CC5=C(C4=NC=C3)N=CC=C5)N2
InChI InChI=1S/C18H11N3/c1-2-6-14-12(5-1)13-7-9-20-18-16(13)15(21-14)10-11-4-3-8-19-17(11)18/h1-10,21H
InChI Key YDEXFIAWBZNTOP-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C18H11N3
Molecular Weight 269.30 g/mol
Exact Mass 269.095297364 g/mol
Topological Polar Surface Area (TPSA) 37.80 Ų
XlogP 3.70
Atomic LogP (AlogP) 4.42
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 0

Synonyms

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CHEMBL1952039

2D Structure

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2D Structure of 12-Deoxyascididemin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9953 99.53%
Caco-2 + 0.5405 54.05%
Blood Brain Barrier + 0.9000 90.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.5279 52.79%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9285 92.85%
OATP1B3 inhibitior + 0.9610 96.10%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.8525 85.25%
P-glycoprotein inhibitior - 0.8115 81.15%
P-glycoprotein substrate - 0.8407 84.07%
CYP3A4 substrate - 0.5000 50.00%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7923 79.23%
CYP3A4 inhibition - 0.8086 80.86%
CYP2C9 inhibition - 0.9176 91.76%
CYP2C19 inhibition - 0.9713 97.13%
CYP2D6 inhibition - 0.8696 86.96%
CYP1A2 inhibition + 0.9049 90.49%
CYP2C8 inhibition + 0.7207 72.07%
CYP inhibitory promiscuity - 0.5253 52.53%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.7907 79.07%
Eye corrosion - 0.9705 97.05%
Eye irritation + 0.8631 86.31%
Skin irritation + 0.7909 79.09%
Skin corrosion - 0.9052 90.52%
Ames mutagenesis + 0.8900 89.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5434 54.34%
Micronuclear + 0.7200 72.00%
Hepatotoxicity + 0.6375 63.75%
skin sensitisation - 0.7266 72.66%
Respiratory toxicity - 0.6222 62.22%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity - 0.6625 66.25%
Nephrotoxicity - 0.5886 58.86%
Acute Oral Toxicity (c) III 0.8266 82.66%
Estrogen receptor binding + 0.9810 98.10%
Androgen receptor binding + 0.8837 88.37%
Thyroid receptor binding + 0.8732 87.32%
Glucocorticoid receptor binding + 0.9347 93.47%
Aromatase binding + 0.9730 97.30%
PPAR gamma + 0.9353 93.53%
Honey bee toxicity - 0.9056 90.56%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity - 0.6004 60.04%

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 96.51% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 95.83% 91.49%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 94.90% 96.00%
CHEMBL3524 P56524 Histone deacetylase 4 93.60% 92.97%
CHEMBL4302 P08183 P-glycoprotein 1 92.37% 92.98%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.35% 89.00%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 92.03% 85.49%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 91.75% 96.67%
CHEMBL2535 P11166 Glucose transporter 90.81% 98.75%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.70% 85.14%
CHEMBL1868 P17948 Vascular endothelial growth factor receptor 1 89.09% 96.47%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 88.66% 92.67%
CHEMBL288 Q08499 Phosphodiesterase 4D 88.59% 97.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.53% 94.00%
CHEMBL1781 P11387 DNA topoisomerase I 87.76% 97.00%
CHEMBL2708 Q16584 Mitogen-activated protein kinase kinase kinase 11 87.32% 81.14%
CHEMBL2581 P07339 Cathepsin D 87.12% 98.95%
CHEMBL2094121 P14867 GABA-A receptor; alpha-1/beta-3/gamma-2 87.11% 95.50%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 86.58% 91.71%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 86.37% 94.62%
CHEMBL3192 Q9BY41 Histone deacetylase 8 85.76% 93.99%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 85.33% 93.10%
CHEMBL1937 Q92769 Histone deacetylase 2 85.32% 94.75%
CHEMBL5747 Q92793 CREB-binding protein 84.77% 95.12%
CHEMBL308 P06493 Cyclin-dependent kinase 1 83.57% 91.73%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.11% 96.09%
CHEMBL5443 O00311 Cell division cycle 7-related protein kinase 82.91% 96.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.66% 99.23%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 82.25% 96.39%
CHEMBL5678 P34947 G protein-coupled receptor kinase 5 82.07% 88.00%
CHEMBL2717 Q9HCR9 Phosphodiesterase 11A 81.86% 85.00%
CHEMBL2292 Q13627 Dual-specificity tyrosine-phosphorylation regulated kinase 1A 81.46% 93.24%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 81.36% 89.44%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 81.27% 80.96%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 81.04% 82.86%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.90% 95.56%

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 46209728
LOTUS LTS0002636
wikiData Q105346698