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16-acetyl-4-(1H-indol-3-ylmethyl)-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione

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 e54fdc6d-79a9-4190-9b29-18afb75665f4
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles
IUPAC Name 16-acetyl-4-(1H-indol-3-ylmethyl)-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H30N4O3/c1-5-28(3,4)29-15-24-25(35)31-22(14-18-16-30-21-12-8-6-10-19(18)21)26(36)33(24)27(29)32(17(2)34)23-13-9-7-11-20(23)29/h5-13,16,22,24,27,30H,1,14-15H2,2-4H3,(H,31,35)
InChI Key YFVVHZDKGOWDHW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H30N4O3
Molecular Weight 482.60 g/mol
Exact Mass 482.23179083 g/mol
Topological Polar Surface Area (TPSA) 85.50 Ų
XlogP 4.20
Atomic LogP (AlogP) 3.65
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 16-acetyl-4-(1H-indol-3-ylmethyl)-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9890 98.90%
Caco-2 - 0.6992 69.92%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.5308 53.08%
OATP2B1 inhibitior - 0.8594 85.94%
OATP1B1 inhibitior + 0.8688 86.88%
OATP1B3 inhibitior + 0.9370 93.70%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7714 77.14%
BSEP inhibitior + 0.9953 99.53%
P-glycoprotein inhibitior + 0.8649 86.49%
P-glycoprotein substrate + 0.6753 67.53%
CYP3A4 substrate + 0.7099 70.99%
CYP2C9 substrate - 0.5918 59.18%
CYP2D6 substrate - 0.8350 83.50%
CYP3A4 inhibition + 0.7047 70.47%
CYP2C9 inhibition + 0.5253 52.53%
CYP2C19 inhibition - 0.5143 51.43%
CYP2D6 inhibition - 0.8065 80.65%
CYP1A2 inhibition - 0.6611 66.11%
CYP2C8 inhibition + 0.4907 49.07%
CYP inhibitory promiscuity + 0.8062 80.62%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5520 55.20%
Eye corrosion - 0.9882 98.82%
Eye irritation - 0.9581 95.81%
Skin irritation - 0.7996 79.96%
Skin corrosion - 0.9346 93.46%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7827 78.27%
Micronuclear + 0.8400 84.00%
Hepatotoxicity - 0.5591 55.91%
skin sensitisation - 0.8664 86.64%
Respiratory toxicity + 0.9000 90.00%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.5887 58.87%
Acute Oral Toxicity (c) III 0.5094 50.94%
Estrogen receptor binding + 0.8074 80.74%
Androgen receptor binding + 0.6722 67.22%
Thyroid receptor binding + 0.6947 69.47%
Glucocorticoid receptor binding + 0.7608 76.08%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.7589 75.89%
Honey bee toxicity - 0.7848 78.48%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9516 95.16%

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 99.48% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.09% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.99% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.48% 95.56%
CHEMBL2581 P07339 Cathepsin D 95.21% 98.95%
CHEMBL3310 Q96DB2 Histone deacetylase 11 94.54% 88.56%
CHEMBL1937 Q92769 Histone deacetylase 2 94.30% 94.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.12% 89.00%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 92.62% 96.39%
CHEMBL217 P14416 Dopamine D2 receptor 91.93% 95.62%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 89.38% 97.64%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 88.84% 94.62%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.57% 92.62%
CHEMBL5103 Q969S8 Histone deacetylase 10 87.32% 90.08%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 86.27% 90.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.21% 97.25%
CHEMBL3192 Q9BY41 Histone deacetylase 8 85.96% 93.99%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.05% 97.09%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 83.54% 90.71%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 83.29% 89.62%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.52% 85.14%
CHEMBL255 P29275 Adenosine A2b receptor 82.38% 98.59%
CHEMBL1951 P21397 Monoamine oxidase A 81.76% 91.49%
CHEMBL213 P08588 Beta-1 adrenergic receptor 81.51% 95.56%
CHEMBL3524 P56524 Histone deacetylase 4 81.33% 92.97%
CHEMBL1902 P62942 FK506-binding protein 1A 81.12% 97.05%
CHEMBL5028 O14672 ADAM10 80.83% 97.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.64% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 80.50% 91.19%

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 75305020
LOTUS LTS0084175
wikiData Q105347833