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(1R,4S,7S,9S)-9-hydroxy-7-methyl-14-(3-methylbut-2-enyl)-4-[[7-(3-methylbut-2-enyl)-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 51f66468-b889-4b1a-afcc-78e52700c7e1
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles
IUPAC Name (1R,4S,7S,9S)-9-hydroxy-7-methyl-14-(3-methylbut-2-enyl)-4-[[7-(3-methylbut-2-enyl)-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/C33H38N4O3/c1-19(2)12-14-21-8-6-10-24-23(17-34-27(21)24)16-26-29(38)37-30-33(40,18-32(37,5)31(39)35-26)25-11-7-9-22(28(25)36-30)15-13-20(3)4/h6-13,17,26,30,34,36,40H,14-16,18H2,1-5H3,(H,35,39)/t26-,30+,32-,33-/m0/s1
InChI Key HBASCSQGGWRHEV-PLURVQFNSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C33H38N4O3
Molecular Weight 538.70 g/mol
Exact Mass 538.29439109 g/mol
Topological Polar Surface Area (TPSA) 97.50 Ų
XlogP 5.80
Atomic LogP (AlogP) 4.86
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 (1R,4S,7S,9S)-9-hydroxy-7-methyl-14-(3-methylbut-2-enyl)-4-[[7-(3-methylbut-2-enyl)-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 + 0.9854 98.54%
Caco-2 - 0.8176 81.76%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.5845 58.45%
OATP2B1 inhibitior + 0.5703 57.03%
OATP1B1 inhibitior + 0.8858 88.58%
OATP1B3 inhibitior + 0.9379 93.79%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.8464 84.64%
BSEP inhibitior + 0.9933 99.33%
P-glycoprotein inhibitior + 0.8234 82.34%
P-glycoprotein substrate + 0.7156 71.56%
CYP3A4 substrate + 0.6936 69.36%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8386 83.86%
CYP3A4 inhibition - 0.7673 76.73%
CYP2C9 inhibition - 0.5870 58.70%
CYP2C19 inhibition - 0.5839 58.39%
CYP2D6 inhibition - 0.8584 85.84%
CYP1A2 inhibition - 0.7072 70.72%
CYP2C8 inhibition - 0.6373 63.73%
CYP inhibitory promiscuity + 0.7179 71.79%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.5582 55.82%
Eye corrosion - 0.9874 98.74%
Eye irritation - 0.9611 96.11%
Skin irritation - 0.7868 78.68%
Skin corrosion - 0.9291 92.91%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8330 83.30%
Micronuclear + 0.8600 86.00%
Hepatotoxicity - 0.5449 54.49%
skin sensitisation - 0.8509 85.09%
Respiratory toxicity + 0.9000 90.00%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.5815 58.15%
Acute Oral Toxicity (c) III 0.5203 52.03%
Estrogen receptor binding + 0.7971 79.71%
Androgen receptor binding + 0.7524 75.24%
Thyroid receptor binding + 0.6471 64.71%
Glucocorticoid receptor binding + 0.6876 68.76%
Aromatase binding + 0.6267 62.67%
PPAR gamma + 0.7735 77.35%
Honey bee toxicity - 0.7812 78.12%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.8998 89.98%

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 98.92% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.09% 85.14%
CHEMBL4040 P28482 MAP kinase ERK2 97.57% 83.82%
CHEMBL2581 P07339 Cathepsin D 97.03% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.30% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.14% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.12% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 95.06% 94.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.02% 94.45%
CHEMBL284 P27487 Dipeptidyl peptidase IV 94.83% 95.69%
CHEMBL3310 Q96DB2 Histone deacetylase 11 93.90% 88.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.71% 86.33%
CHEMBL3192 Q9BY41 Histone deacetylase 8 91.69% 93.99%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.30% 95.89%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 90.12% 96.39%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.79% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.56% 100.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 88.33% 97.28%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.90% 92.62%
CHEMBL221 P23219 Cyclooxygenase-1 85.14% 90.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.85% 97.25%
CHEMBL255 P29275 Adenosine A2b receptor 84.38% 98.59%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.13% 90.08%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.70% 97.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.65% 89.00%
CHEMBL2535 P11166 Glucose transporter 82.37% 98.75%
CHEMBL213 P08588 Beta-1 adrenergic receptor 82.05% 95.56%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.50% 93.03%

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 139588746
LOTUS LTS0140874
wikiData Q105025175