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Asperlicin D

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 c921b1a9-0352-4b69-aae7-b88f3888a323
Taxonomy Organoheterocyclic compounds > Pyrimidodiazepines
IUPAC Name (7S)-7-(1H-indol-3-ylmethyl)-5,7-dihydroquinazolino[3,2-d][1,4]benzodiazepine-6,9-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C25H18N4O2/c30-24-22(13-15-14-26-19-10-4-1-7-16(15)19)29-23(17-8-2-5-11-20(17)28-24)27-21-12-6-3-9-18(21)25(29)31/h1-12,14,22,26H,13H2,(H,28,30)/t22-/m0/s1
InChI Key TTYFXJZDLYVOTG-QFIPXVFZSA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C25H18N4O2
Molecular Weight 406.40 g/mol
Exact Mass 406.14297583 g/mol
Topological Polar Surface Area (TPSA) 77.60 Ų
XlogP 3.60
Atomic LogP (AlogP) 4.28
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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93413-07-1
IZ1903J97T
(7S)-7-(1H-indol-3-ylmethyl)-7,14-dihydroquinazolino[3,2-d][1,4]benzodiazepine-6,9-dione
UNII-IZ1903J97T
ASPERLICIN D [MI]
DTXSID40918453
AKOS040746595
Q27280962
(7S)-7-(1H-indol-3-ylmethyl)-5,7-dihydroquinazolino[3,2-d][1,4]benzodiazepine-6,9-dione
(7S)-7-(1H-Indol-3-ylmethyl)quinazolino[3,2-d][1,4]benzodiazepine-6,9(7H,14H)-dione
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Asperlicin D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9854 98.54%
Caco-2 - 0.6239 62.39%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability + 0.6571 65.71%
Subcellular localzation Mitochondria 0.7063 70.63%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9224 92.24%
OATP1B3 inhibitior + 0.9454 94.54%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.7032 70.32%
BSEP inhibitior + 0.8365 83.65%
P-glycoprotein inhibitior - 0.5882 58.82%
P-glycoprotein substrate - 0.6949 69.49%
CYP3A4 substrate + 0.6683 66.83%
CYP2C9 substrate - 0.7411 74.11%
CYP2D6 substrate - 0.8661 86.61%
CYP3A4 inhibition + 0.5154 51.54%
CYP2C9 inhibition - 0.6025 60.25%
CYP2C19 inhibition + 0.5063 50.63%
CYP2D6 inhibition - 0.8811 88.11%
CYP1A2 inhibition + 0.6556 65.56%
CYP2C8 inhibition + 0.5846 58.46%
CYP inhibitory promiscuity + 0.7228 72.28%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6628 66.28%
Eye corrosion - 0.9913 99.13%
Eye irritation - 0.9848 98.48%
Skin irritation - 0.8355 83.55%
Skin corrosion - 0.9619 96.19%
Ames mutagenesis + 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7129 71.29%
Micronuclear + 0.9200 92.00%
Hepatotoxicity + 0.5194 51.94%
skin sensitisation - 0.9195 91.95%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity + 0.5950 59.50%
Acute Oral Toxicity (c) II 0.6149 61.49%
Estrogen receptor binding + 0.7800 78.00%
Androgen receptor binding + 0.6295 62.95%
Thyroid receptor binding + 0.5638 56.38%
Glucocorticoid receptor binding + 0.7269 72.69%
Aromatase binding + 0.5225 52.25%
PPAR gamma + 0.8254 82.54%
Honey bee toxicity - 0.8198 81.98%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity - 0.4289 42.89%

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
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 98.20% 94.62%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.55% 85.14%
CHEMBL2581 P07339 Cathepsin D 96.45% 98.95%
CHEMBL1937 Q92769 Histone deacetylase 2 95.25% 94.75%
CHEMBL1951 P21397 Monoamine oxidase A 95.00% 91.49%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.21% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.37% 95.56%
CHEMBL5805 Q9NR97 Toll-like receptor 8 91.96% 96.25%
CHEMBL255 P29275 Adenosine A2b receptor 91.63% 98.59%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.61% 94.00%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 91.54% 90.71%
CHEMBL3310 Q96DB2 Histone deacetylase 11 90.95% 88.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.38% 96.09%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 90.03% 96.39%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 89.62% 97.64%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 89.00% 92.67%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.13% 91.11%
CHEMBL202 P00374 Dihydrofolate reductase 87.77% 89.92%
CHEMBL4237 O75582 Ribosomal protein S6 kinase alpha 5 87.10% 91.00%
CHEMBL308 P06493 Cyclin-dependent kinase 1 86.88% 91.73%
CHEMBL4302 P08183 P-glycoprotein 1 86.86% 92.98%
CHEMBL3038469 P24941 CDK2/Cyclin A 86.00% 91.38%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.13% 89.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.44% 99.15%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 84.12% 96.67%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 83.40% 93.40%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.14% 92.62%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.89% 90.08%
CHEMBL1781 P11387 DNA topoisomerase I 82.68% 97.00%
CHEMBL204 P00734 Thrombin 82.47% 96.01%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.24% 86.33%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.68% 95.71%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 81.62% 95.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.82% 93.03%
CHEMBL2094121 P14867 GABA-A receptor; alpha-1/beta-3/gamma-2 80.78% 95.50%

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 146758
LOTUS LTS0268385
wikiData Q27280962