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9-hydroxy-14-(3-methylbut-2-enyl)-4-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-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 3eab03b6-f3b7-41f7-bf43-84003a6b6217
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles
IUPAC Name 9-hydroxy-14-(3-methylbut-2-enyl)-4-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-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/C32H36N4O3/c1-6-31(4,5)27-21(20-11-7-8-13-23(20)33-27)16-24-29(38)36-25(28(37)34-24)17-32(39)22-12-9-10-19(15-14-18(2)3)26(22)35-30(32)36/h6-14,24-25,30,33,35,39H,1,15-17H2,2-5H3,(H,34,37)
InChI Key IILJSEXGGMGEMF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H36N4O3
Molecular Weight 524.70 g/mol
Exact Mass 524.27874102 g/mol
Topological Polar Surface Area (TPSA) 97.50 Ų
XlogP 5.70
Atomic LogP (AlogP) 4.42
H-Bond Acceptor 4
H-Bond Donor 4
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 9-hydroxy-14-(3-methylbut-2-enyl)-4-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-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 + 0.9657 96.57%
Caco-2 - 0.8103 81.03%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.6021 60.21%
OATP2B1 inhibitior - 0.7109 71.09%
OATP1B1 inhibitior + 0.8512 85.12%
OATP1B3 inhibitior + 0.9345 93.45%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.8464 84.64%
BSEP inhibitior + 0.9939 99.39%
P-glycoprotein inhibitior + 0.7884 78.84%
P-glycoprotein substrate + 0.7598 75.98%
CYP3A4 substrate + 0.7226 72.26%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8460 84.60%
CYP3A4 inhibition - 0.7016 70.16%
CYP2C9 inhibition - 0.5998 59.98%
CYP2C19 inhibition - 0.6325 63.25%
CYP2D6 inhibition - 0.8370 83.70%
CYP1A2 inhibition - 0.7007 70.07%
CYP2C8 inhibition + 0.6315 63.15%
CYP inhibitory promiscuity + 0.6574 65.74%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.5515 55.15%
Eye corrosion - 0.9864 98.64%
Eye irritation - 0.9525 95.25%
Skin irritation - 0.7835 78.35%
Skin corrosion - 0.9265 92.65%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8114 81.14%
Micronuclear + 0.8100 81.00%
Hepatotoxicity + 0.5125 51.25%
skin sensitisation - 0.8451 84.51%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity + 0.4537 45.37%
Acute Oral Toxicity (c) III 0.5348 53.48%
Estrogen receptor binding + 0.7802 78.02%
Androgen receptor binding + 0.7160 71.60%
Thyroid receptor binding + 0.6803 68.03%
Glucocorticoid receptor binding + 0.6617 66.17%
Aromatase binding + 0.5988 59.88%
PPAR gamma + 0.7809 78.09%
Honey bee toxicity - 0.7595 75.95%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9081 90.81%

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 99.35% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.55% 98.95%
CHEMBL3192 Q9BY41 Histone deacetylase 8 96.81% 93.99%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.77% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.71% 96.09%
CHEMBL3310 Q96DB2 Histone deacetylase 11 96.47% 88.56%
CHEMBL1937 Q92769 Histone deacetylase 2 95.80% 94.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.59% 94.45%
CHEMBL240 Q12809 HERG 95.22% 89.76%
CHEMBL3524 P56524 Histone deacetylase 4 94.88% 92.97%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.57% 97.25%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.40% 90.08%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.21% 97.09%
CHEMBL1902 P62942 FK506-binding protein 1A 91.84% 97.05%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.99% 86.33%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 89.16% 97.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.00% 99.23%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 87.64% 96.39%
CHEMBL213 P08588 Beta-1 adrenergic receptor 87.16% 95.56%
CHEMBL255 P29275 Adenosine A2b receptor 87.05% 98.59%
CHEMBL3401 O75469 Pregnane X receptor 86.89% 94.73%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 85.03% 85.83%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 85.00% 97.64%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.60% 85.14%
CHEMBL1951 P21397 Monoamine oxidase A 84.25% 91.49%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.50% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.38% 93.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.04% 95.89%
CHEMBL5028 O14672 ADAM10 81.18% 97.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.18% 89.00%

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 72968150
LOTUS LTS0171593
wikiData Q105113601