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9-hydroxy-14-(3-methylbut-2-enyl)-4-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-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 57862282-f48b-4434-8afb-534e791d4eb8
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]methylidene]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
SMILES (Canonical) CC(=CCC1=C2C(=CC=C1)C3(CC4C(=O)NC(=CC5=C(NC6=CC=CC=C65)C(C)(C)C=C)C(=O)N4C3N2)O)C
SMILES (Isomeric) CC(=CCC1=C2C(=CC=C1)C3(CC4C(=O)NC(=CC5=C(NC6=CC=CC=C65)C(C)(C)C=C)C(=O)N4C3N2)O)C
InChI InChI=1S/C32H34N4O3/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/h6-14,16,25,30,33,35,39H,1,15,17H2,2-5H3,(H,34,37)
InChI Key JSBSVMCRQHPARV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H34N4O3
Molecular Weight 522.60 g/mol
Exact Mass 522.26309096 g/mol
Topological Polar Surface Area (TPSA) 97.50 Ų
XlogP 5.80
Atomic LogP (AlogP) 4.85
H-Bond Acceptor 4
H-Bond Donor 4
Rotatable Bonds 5

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]methylidene]-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 + 0.9698 96.98%
Caco-2 - 0.8231 82.31%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.6528 65.28%
OATP2B1 inhibitior - 0.8575 85.75%
OATP1B1 inhibitior + 0.8705 87.05%
OATP1B3 inhibitior + 0.9348 93.48%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8714 87.14%
BSEP inhibitior + 0.9958 99.58%
P-glycoprotein inhibitior + 0.8020 80.20%
P-glycoprotein substrate + 0.7187 71.87%
CYP3A4 substrate + 0.7145 71.45%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8709 87.09%
CYP3A4 inhibition - 0.7281 72.81%
CYP2C9 inhibition - 0.5668 56.68%
CYP2C19 inhibition - 0.6001 60.01%
CYP2D6 inhibition - 0.8442 84.42%
CYP1A2 inhibition - 0.6770 67.70%
CYP2C8 inhibition + 0.6312 63.12%
CYP inhibitory promiscuity + 0.7207 72.07%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.5483 54.83%
Eye corrosion - 0.9856 98.56%
Eye irritation - 0.9521 95.21%
Skin irritation - 0.7828 78.28%
Skin corrosion - 0.9264 92.64%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7549 75.49%
Micronuclear + 0.8600 86.00%
Hepatotoxicity - 0.5625 56.25%
skin sensitisation - 0.8440 84.40%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity - 0.5799 57.99%
Acute Oral Toxicity (c) III 0.5359 53.59%
Estrogen receptor binding + 0.8086 80.86%
Androgen receptor binding + 0.7913 79.13%
Thyroid receptor binding + 0.6965 69.65%
Glucocorticoid receptor binding + 0.7173 71.73%
Aromatase binding + 0.5767 57.67%
PPAR gamma + 0.8123 81.23%
Honey bee toxicity - 0.7558 75.58%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9013 90.13%

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 99.18% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.30% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.40% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.42% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.34% 97.25%
CHEMBL3310 Q96DB2 Histone deacetylase 11 96.28% 88.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.04% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.81% 85.14%
CHEMBL3524 P56524 Histone deacetylase 4 94.03% 92.97%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.00% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.67% 99.23%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.57% 90.08%
CHEMBL1951 P21397 Monoamine oxidase A 92.26% 91.49%
CHEMBL3192 Q9BY41 Histone deacetylase 8 90.70% 93.99%
CHEMBL1937 Q92769 Histone deacetylase 2 89.38% 94.75%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 88.52% 97.50%
CHEMBL255 P29275 Adenosine A2b receptor 87.66% 98.59%
CHEMBL3401 O75469 Pregnane X receptor 87.11% 94.73%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 86.88% 96.39%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.25% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.16% 89.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.97% 93.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.92% 86.33%
CHEMBL1902 P62942 FK506-binding protein 1A 81.99% 97.05%

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 163021812
LOTUS LTS0045634
wikiData Q105134245