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(1R,4S,7S,9S)-9-hydroxy-16-(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 759d034f-c00f-4592-bf6a-38b9d25d2fa3
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles
IUPAC Name (1R,4S,7S,9S)-9-hydroxy-16-(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(20-11-7-9-13-23(20)33-27)17-24-29(38)36-26(28(37)34-24)18-32(39)22-12-8-10-14-25(22)35(30(32)36)16-15-19(2)3/h6-15,24,26,30,33,39H,1,16-18H2,2-5H3,(H,34,37)/t24-,26-,30+,32-/m0/s1
InChI Key KESCEDMDMWZDKC-RCSBEMJNSA-N
Popularity 2 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) 88.70 Ų
XlogP 5.40
Atomic LogP (AlogP) 4.27
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,4S,7S,9S)-9-hydroxy-16-(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 + 0.9837 98.37%
Caco-2 - 0.7538 75.38%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7060 70.60%
OATP2B1 inhibitior - 0.7120 71.20%
OATP1B1 inhibitior + 0.8202 82.02%
OATP1B3 inhibitior + 0.9278 92.78%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.8149 81.49%
BSEP inhibitior + 0.9964 99.64%
P-glycoprotein inhibitior + 0.8346 83.46%
P-glycoprotein substrate + 0.7553 75.53%
CYP3A4 substrate + 0.7136 71.36%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8460 84.60%
CYP3A4 inhibition - 0.7581 75.81%
CYP2C9 inhibition + 0.5279 52.79%
CYP2C19 inhibition - 0.5709 57.09%
CYP2D6 inhibition - 0.8362 83.62%
CYP1A2 inhibition - 0.7407 74.07%
CYP2C8 inhibition + 0.6360 63.60%
CYP inhibitory promiscuity + 0.6604 66.04%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.5648 56.48%
Eye corrosion - 0.9877 98.77%
Eye irritation - 0.9505 95.05%
Skin irritation - 0.7877 78.77%
Skin corrosion - 0.9313 93.13%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7283 72.83%
Micronuclear + 0.8000 80.00%
Hepatotoxicity + 0.5301 53.01%
skin sensitisation - 0.8568 85.68%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity + 0.4709 47.09%
Acute Oral Toxicity (c) III 0.5419 54.19%
Estrogen receptor binding + 0.7797 77.97%
Androgen receptor binding + 0.6667 66.67%
Thyroid receptor binding + 0.6601 66.01%
Glucocorticoid receptor binding + 0.6513 65.13%
Aromatase binding + 0.5210 52.10%
PPAR gamma + 0.7615 76.15%
Honey bee toxicity - 0.7887 78.87%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9503 95.03%

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 98.75% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.72% 94.45%
CHEMBL2581 P07339 Cathepsin D 97.76% 98.95%
CHEMBL1937 Q92769 Histone deacetylase 2 96.78% 94.75%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.35% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.92% 95.56%
CHEMBL3310 Q96DB2 Histone deacetylase 11 94.74% 88.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.57% 90.08%
CHEMBL1902 P62942 FK506-binding protein 1A 90.11% 97.05%
CHEMBL3192 Q9BY41 Histone deacetylase 8 88.32% 93.99%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.26% 99.23%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.35% 93.00%
CHEMBL3524 P56524 Histone deacetylase 4 86.85% 92.97%
CHEMBL217 P14416 Dopamine D2 receptor 86.23% 95.62%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.08% 97.25%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 84.89% 97.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.82% 89.00%
CHEMBL255 P29275 Adenosine A2b receptor 84.38% 98.59%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 84.15% 96.39%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.69% 93.03%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.49% 97.09%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 82.22% 94.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.16% 86.33%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 81.79% 97.64%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.77% 100.00%

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 100990552
LOTUS LTS0025464
wikiData Q105140164