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15-hydroxy-19-(1H-indol-3-ylmethyl)-8,10,17-trimethyl-16-methylidene-4,20-diazatetracyclo[12.7.0.01,18.02,6]henicosa-2,5,8,12-tetraene-7,21-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 a29d7a5f-8be8-4a12-9859-836c4b85019a
Taxonomy Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones
IUPAC Name 15-hydroxy-19-(1H-indol-3-ylmethyl)-8,10,17-trimethyl-16-methylidene-4,20-diazatetracyclo[12.7.0.01,18.02,6]henicosa-2,5,8,12-tetraene-7,21-dione
SMILES (Canonical) CC1CC=CC2C(C(=C)C(C3C2(C4=CNC=C4C(=O)C(=C1)C)C(=O)NC3CC5=CNC6=CC=CC=C65)C)O
SMILES (Isomeric) CC1CC=CC2C(C(=C)C(C3C2(C4=CNC=C4C(=O)C(=C1)C)C(=O)NC3CC5=CNC6=CC=CC=C65)C)O
InChI InChI=1S/C32H35N3O3/c1-17-8-7-10-24-30(37)20(4)19(3)28-27(13-21-14-34-26-11-6-5-9-22(21)26)35-31(38)32(24,28)25-16-33-15-23(25)29(36)18(2)12-17/h5-7,9-12,14-17,19,24,27-28,30,33-34,37H,4,8,13H2,1-3H3,(H,35,38)
InChI Key NOBIZBQJWCRXQZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H35N3O3
Molecular Weight 509.60 g/mol
Exact Mass 509.26784199 g/mol
Topological Polar Surface Area (TPSA) 98.00 Ų
XlogP 4.20
Atomic LogP (AlogP) 5.00
H-Bond Acceptor 3
H-Bond Donor 4
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 15-hydroxy-19-(1H-indol-3-ylmethyl)-8,10,17-trimethyl-16-methylidene-4,20-diazatetracyclo[12.7.0.01,18.02,6]henicosa-2,5,8,12-tetraene-7,21-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9931 99.31%
Caco-2 - 0.8330 83.30%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.6083 60.83%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8615 86.15%
OATP1B3 inhibitior + 0.9201 92.01%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9926 99.26%
P-glycoprotein inhibitior + 0.6533 65.33%
P-glycoprotein substrate + 0.6691 66.91%
CYP3A4 substrate + 0.7345 73.45%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8767 87.67%
CYP3A4 inhibition - 0.5057 50.57%
CYP2C9 inhibition + 0.6478 64.78%
CYP2C19 inhibition + 0.5779 57.79%
CYP2D6 inhibition - 0.7568 75.68%
CYP1A2 inhibition - 0.5865 58.65%
CYP2C8 inhibition + 0.5624 56.24%
CYP inhibitory promiscuity + 0.8818 88.18%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.4577 45.77%
Eye corrosion - 0.9913 99.13%
Eye irritation - 0.9622 96.22%
Skin irritation - 0.8014 80.14%
Skin corrosion - 0.9374 93.74%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4557 45.57%
Micronuclear + 0.7700 77.00%
Hepatotoxicity + 0.5517 55.17%
skin sensitisation - 0.8485 84.85%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.6640 66.40%
Acute Oral Toxicity (c) II 0.3988 39.88%
Estrogen receptor binding + 0.7554 75.54%
Androgen receptor binding + 0.6204 62.04%
Thyroid receptor binding + 0.6549 65.49%
Glucocorticoid receptor binding + 0.8043 80.43%
Aromatase binding + 0.5703 57.03%
PPAR gamma + 0.7432 74.32%
Honey bee toxicity - 0.7130 71.30%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9705 97.05%

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
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 98.38% 95.56%
CHEMBL2581 P07339 Cathepsin D 97.78% 98.95%
CHEMBL1937 Q92769 Histone deacetylase 2 97.55% 94.75%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.17% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.47% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.18% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.49% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.77% 94.00%
CHEMBL5805 Q9NR97 Toll-like receptor 8 87.92% 96.25%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 87.64% 93.03%
CHEMBL3192 Q9BY41 Histone deacetylase 8 86.72% 93.99%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 86.54% 96.39%
CHEMBL3310 Q96DB2 Histone deacetylase 11 86.15% 88.56%
CHEMBL4208 P20618 Proteasome component C5 86.10% 90.00%
CHEMBL4530 P00488 Coagulation factor XIII 85.84% 96.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.51% 92.62%
CHEMBL255 P29275 Adenosine A2b receptor 85.34% 98.59%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 84.49% 97.64%
CHEMBL1795185 Q58F21 Bromodomain testis-specific protein 83.77% 89.76%
CHEMBL213 P08588 Beta-1 adrenergic receptor 83.57% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.74% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.87% 96.90%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 80.89% 90.71%
CHEMBL2996 Q05655 Protein kinase C delta 80.48% 97.79%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.00% 96.95%

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 162834574
LOTUS LTS0004341
wikiData Q104179823