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3-[[6-hydroxy-7-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]-6-(3-methylbut-2-enyl)-1,3,4,6,7,8-hexahydro-1,4-benzodiazepine-2,5,9-trione

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 c57974b0-f6e3-4f15-a5df-8868bbc566b9
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
IUPAC Name 3-[[6-hydroxy-7-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]-6-(3-methylbut-2-enyl)-1,3,4,6,7,8-hexahydro-1,4-benzodiazepine-2,5,9-trione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H33N3O4/c1-15(2)5-7-17-8-11-23(33)26-24(17)28(35)30-21(27(34)31-26)13-18-14-29-25-19(18)10-12-22(32)20(25)9-6-16(3)4/h5-6,10,12,14,17,21,29,32H,7-9,11,13H2,1-4H3,(H,30,35)(H,31,34)
InChI Key NGQHQXSBYFBPOA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H33N3O4
Molecular Weight 475.60 g/mol
Exact Mass 475.24710654 g/mol
Topological Polar Surface Area (TPSA) 111.00 Ų
XlogP 4.50
Atomic LogP (AlogP) 4.13
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 3-[[6-hydroxy-7-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]-6-(3-methylbut-2-enyl)-1,3,4,6,7,8-hexahydro-1,4-benzodiazepine-2,5,9-trione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9754 97.54%
Caco-2 - 0.8508 85.08%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.8150 81.50%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8875 88.75%
OATP1B3 inhibitior + 0.9145 91.45%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.9072 90.72%
BSEP inhibitior + 0.9728 97.28%
P-glycoprotein inhibitior + 0.7405 74.05%
P-glycoprotein substrate + 0.6761 67.61%
CYP3A4 substrate + 0.6799 67.99%
CYP2C9 substrate + 1.0000 100.00%
CYP2D6 substrate - 0.8733 87.33%
CYP3A4 inhibition - 0.5851 58.51%
CYP2C9 inhibition - 0.6115 61.15%
CYP2C19 inhibition - 0.5919 59.19%
CYP2D6 inhibition - 0.8666 86.66%
CYP1A2 inhibition - 0.6461 64.61%
CYP2C8 inhibition + 0.4633 46.33%
CYP inhibitory promiscuity + 0.7723 77.23%
UGT catelyzed + 1.0000 100.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.5878 58.78%
Eye corrosion - 0.9864 98.64%
Eye irritation - 0.9717 97.17%
Skin irritation - 0.7811 78.11%
Skin corrosion - 0.9276 92.76%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8411 84.11%
Micronuclear + 0.7600 76.00%
Hepatotoxicity - 0.5125 51.25%
skin sensitisation - 0.8547 85.47%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.6023 60.23%
Acute Oral Toxicity (c) III 0.6165 61.65%
Estrogen receptor binding + 0.8057 80.57%
Androgen receptor binding + 0.6984 69.84%
Thyroid receptor binding + 0.5365 53.65%
Glucocorticoid receptor binding + 0.7613 76.13%
Aromatase binding + 0.6451 64.51%
PPAR gamma + 0.7493 74.93%
Honey bee toxicity - 0.8005 80.05%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9628 96.28%

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 99.65% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 99.07% 83.82%
CHEMBL1951 P21397 Monoamine oxidase A 98.23% 91.49%
CHEMBL1937 Q92769 Histone deacetylase 2 97.89% 94.75%
CHEMBL2581 P07339 Cathepsin D 96.27% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.24% 95.56%
CHEMBL213 P08588 Beta-1 adrenergic receptor 93.90% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.54% 90.08%
CHEMBL240 Q12809 HERG 92.33% 89.76%
CHEMBL3310 Q96DB2 Histone deacetylase 11 92.19% 88.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.47% 94.45%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 91.43% 92.62%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.86% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.80% 100.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 89.47% 93.99%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.45% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.16% 97.09%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 87.83% 93.03%
CHEMBL1829 O15379 Histone deacetylase 3 87.05% 95.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.56% 96.09%
CHEMBL3038469 P24941 CDK2/Cyclin A 85.72% 91.38%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 85.64% 97.64%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 85.51% 90.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.20% 89.00%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 84.02% 83.10%
CHEMBL255 P29275 Adenosine A2b receptor 81.96% 98.59%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 81.52% 93.40%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 81.34% 96.39%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.07% 97.50%
CHEMBL2535 P11166 Glucose transporter 80.38% 98.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.01% 86.33%

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 162868784
LOTUS LTS0216827
wikiData Q104172492