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Gliocladin 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 7b975668-801f-4019-86e6-0cf92192433c
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles
IUPAC Name (1R,9S)-9-(1H-indol-3-yl)-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-7,10,12,14-tetraene-3,4,6-trione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C22H16N4O3/c1-25-18(27)17-10-22(14-11-23-15-8-4-2-6-12(14)15)13-7-3-5-9-16(13)24-21(22)26(17)20(29)19(25)28/h2-11,21,23-24H,1H3/t21-,22-/m1/s1
InChI Key ZGZLUDDEYVIROA-FGZHOGPDSA-N
Popularity 21 references in papers

Physical and Chemical Properties

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Molecular Formula C22H16N4O3
Molecular Weight 384.40 g/mol
Exact Mass 384.12224039 g/mol
Topological Polar Surface Area (TPSA) 85.50 Ų
XlogP 3.00
Atomic LogP (AlogP) 1.93
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

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MLS004682186
SCHEMBL15856788
SMR003453336
(1R,9S)-9-(1H-indol-3-yl)-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-7,10,12,14-tetraene-3,4,6-trione
(5aR,10bS)-10b-(1H-indol-3-yl)-2-methyl-5a,6-dihydro-1H-pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-1,3,4(2H,10bH)-trione

2D Structure

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2D Structure of Gliocladin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9923 99.23%
Caco-2 + 0.5716 57.16%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability + 0.5857 58.57%
Subcellular localzation Mitochondria 0.7609 76.09%
OATP2B1 inhibitior - 0.7073 70.73%
OATP1B1 inhibitior + 0.9049 90.49%
OATP1B3 inhibitior + 0.9431 94.31%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.8321 83.21%
BSEP inhibitior + 0.8525 85.25%
P-glycoprotein inhibitior + 0.6700 67.00%
P-glycoprotein substrate + 0.5181 51.81%
CYP3A4 substrate + 0.6574 65.74%
CYP2C9 substrate - 0.8052 80.52%
CYP2D6 substrate - 0.8461 84.61%
CYP3A4 inhibition - 0.5864 58.64%
CYP2C9 inhibition - 0.5235 52.35%
CYP2C19 inhibition - 0.5552 55.52%
CYP2D6 inhibition - 0.8399 83.99%
CYP1A2 inhibition - 0.5138 51.38%
CYP2C8 inhibition - 0.6922 69.22%
CYP inhibitory promiscuity - 0.5588 55.88%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.5034 50.34%
Eye corrosion - 0.9856 98.56%
Eye irritation - 0.9866 98.66%
Skin irritation - 0.8037 80.37%
Skin corrosion - 0.9381 93.81%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6675 66.75%
Micronuclear + 0.8500 85.00%
Hepatotoxicity + 0.5534 55.34%
skin sensitisation - 0.8845 88.45%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.6111 61.11%
Mitochondrial toxicity + 0.8930 89.30%
Nephrotoxicity + 0.5572 55.72%
Acute Oral Toxicity (c) III 0.4462 44.62%
Estrogen receptor binding + 0.8390 83.90%
Androgen receptor binding + 0.6686 66.86%
Thyroid receptor binding + 0.7006 70.06%
Glucocorticoid receptor binding + 0.6652 66.52%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.7652 76.52%
Honey bee toxicity - 0.8593 85.93%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity + 0.6521 65.21%
Fish aquatic toxicity + 0.7379 73.79%

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
CHEMBL1937 Q92769 Histone deacetylase 2 97.07% 94.75%
CHEMBL2581 P07339 Cathepsin D 96.59% 98.95%
CHEMBL3192 Q9BY41 Histone deacetylase 8 95.35% 93.99%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.79% 91.11%
CHEMBL3310 Q96DB2 Histone deacetylase 11 94.70% 88.56%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 94.43% 93.40%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.39% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.54% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.15% 90.08%
CHEMBL1829 O15379 Histone deacetylase 3 89.87% 95.00%
CHEMBL3524 P56524 Histone deacetylase 4 88.34% 92.97%
CHEMBL2708 Q16584 Mitogen-activated protein kinase kinase kinase 11 87.61% 81.14%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 87.16% 89.44%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 87.13% 92.67%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 86.98% 94.62%
CHEMBL255 P29275 Adenosine A2b receptor 86.22% 98.59%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 86.06% 96.39%
CHEMBL4208 P20618 Proteasome component C5 85.19% 90.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.54% 99.23%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 84.53% 97.64%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 83.84% 85.49%
CHEMBL2535 P11166 Glucose transporter 83.72% 98.75%
CHEMBL1914 P06276 Butyrylcholinesterase 82.59% 95.00%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 81.53% 83.10%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.34% 89.00%
CHEMBL3038469 P24941 CDK2/Cyclin A 81.27% 91.38%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.17% 86.33%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 80.79% 90.71%
CHEMBL2996 Q05655 Protein kinase C delta 80.68% 97.79%

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 11740730
LOTUS LTS0168050
wikiData Q105375521