PlantaeDB Logo
Login Sign-up

(1R,4S,7S,9R)-4-Benzyl-9-[(1R,4S,7S,9R)-4-benzyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-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

Top
Internal ID 35eaf91e-fb85-452a-a1d6-b78e71a86416
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles
IUPAC Name (1R,4S,7S,9R)-4-benzyl-9-[(1R,4S,7S,9R)-4-benzyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-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/C40H36N6O4/c47-33-31-21-39(25-15-7-9-17-27(25)43-37(39)45(31)35(49)29(41-33)19-23-11-3-1-4-12-23)40-22-32-34(48)42-30(20-24-13-5-2-6-14-24)36(50)46(32)38(40)44-28-18-10-8-16-26(28)40/h1-18,29-32,37-38,43-44H,19-22H2,(H,41,47)(H,42,48)/t29-,30-,31-,32-,37+,38+,39-,40-/m0/s1
InChI Key ZEANERNKMXBETI-BJHDJDSNSA-N
Popularity 10 references in papers

Physical and Chemical Properties

Top
Molecular Formula C40H36N6O4
Molecular Weight 664.70 g/mol
Exact Mass 664.27980365 g/mol
Topological Polar Surface Area (TPSA) 123.00 Ų
XlogP 5.20
Atomic LogP (AlogP) 3.05
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 5

Synonyms

Top
Win 64821
150881-27-9
CHEMBL504788
MLS001050050
(+)-Win 64821
Q 20547A
SCHEMBL17787447
DTXSID40934113
HMS2228L19
BDBM50292417
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

Top
2D Structure of (1R,4S,7S,9R)-4-Benzyl-9-[(1R,4S,7S,9R)-4-benzyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9648 96.48%
Caco-2 - 0.8483 84.83%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.7428 74.28%
OATP2B1 inhibitior - 0.5704 57.04%
OATP1B1 inhibitior + 0.9183 91.83%
OATP1B3 inhibitior + 0.9405 94.05%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8110 81.10%
BSEP inhibitior + 0.9599 95.99%
P-glycoprotein inhibitior + 0.8366 83.66%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.5777 57.77%
CYP2C9 substrate - 0.8149 81.49%
CYP2D6 substrate - 0.7957 79.57%
CYP3A4 inhibition - 0.5683 56.83%
CYP2C9 inhibition - 0.6234 62.34%
CYP2C19 inhibition - 0.5892 58.92%
CYP2D6 inhibition - 0.7740 77.40%
CYP1A2 inhibition - 0.5844 58.44%
CYP2C8 inhibition - 0.7636 76.36%
CYP inhibitory promiscuity - 0.6162 61.62%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6338 63.38%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.9352 93.52%
Skin irritation - 0.7927 79.27%
Skin corrosion - 0.9466 94.66%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8106 81.06%
Micronuclear + 0.8700 87.00%
Hepatotoxicity + 0.6000 60.00%
skin sensitisation - 0.8902 89.02%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity + 0.7873 78.73%
Acute Oral Toxicity (c) III 0.4668 46.68%
Estrogen receptor binding + 0.7550 75.50%
Androgen receptor binding + 0.7725 77.25%
Thyroid receptor binding + 0.5804 58.04%
Glucocorticoid receptor binding + 0.6119 61.19%
Aromatase binding - 0.5510 55.10%
PPAR gamma + 0.7784 77.84%
Honey bee toxicity - 0.8674 86.74%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.8440 84.40%

Targets

Top

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.60% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.36% 98.95%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 92.56% 97.64%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.86% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.78% 91.11%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 88.38% 94.62%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.05% 94.45%
CHEMBL3524 P56524 Histone deacetylase 4 87.47% 92.97%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.73% 85.14%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.32% 93.00%
CHEMBL1937 Q92769 Histone deacetylase 2 84.24% 94.75%
CHEMBL3310 Q96DB2 Histone deacetylase 11 84.06% 88.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.77% 97.09%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 82.26% 92.67%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.13% 90.08%
CHEMBL4531 P17931 Galectin-3 81.54% 96.90%
CHEMBL5805 Q9NR97 Toll-like receptor 8 81.54% 96.25%
CHEMBL2327 P21452 Neurokinin 2 receptor 80.52% 98.89%

Plants that contains it

Top
Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

Top
PubChem 158365
LOTUS LTS0168551
wikiData Q82909967