PlantaeDB Logo
Login Sign-up

(1S,9S,14Z)-11-hydroxy-14-(1H-imidazol-5-ylmethylidene)-2-methoxy-9-(2-methylbut-3-en-2-yl)-2,13,16-triazatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7,10-tetraene-12,15-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 3345b78d-dc5e-4717-bf23-5230ecd4d06a
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Pyridoindolones
IUPAC Name (1S,9S,14Z)-11-hydroxy-14-(1H-imidazol-5-ylmethylidene)-2-methoxy-9-(2-methylbut-3-en-2-yl)-2,13,16-triazatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7,10-tetraene-12,15-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C23H23N5O4/c1-5-21(2,3)22-11-18(29)20(31)27-17(10-14-12-24-13-25-14)19(30)26-23(22,27)28(32-4)16-9-7-6-8-15(16)22/h5-13,29H,1H2,2-4H3,(H,24,25)(H,26,30)/b17-10-/t22-,23+/m1/s1
InChI Key JTJJJLSLKZFEPJ-XNXFLARESA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C23H23N5O4
Molecular Weight 433.50 g/mol
Exact Mass 433.17500423 g/mol
Topological Polar Surface Area (TPSA) 111.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 2.35
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (1S,9S,14Z)-11-hydroxy-14-(1H-imidazol-5-ylmethylidene)-2-methoxy-9-(2-methylbut-3-en-2-yl)-2,13,16-triazatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7,10-tetraene-12,15-dione

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9405 94.05%
Caco-2 - 0.7077 70.77%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability + 0.5714 57.14%
Subcellular localzation Mitochondria 0.4156 41.56%
OATP2B1 inhibitior - 0.7102 71.02%
OATP1B1 inhibitior + 0.8331 83.31%
OATP1B3 inhibitior + 0.9369 93.69%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.8867 88.67%
P-glycoprotein inhibitior + 0.6329 63.29%
P-glycoprotein substrate + 0.5057 50.57%
CYP3A4 substrate + 0.6518 65.18%
CYP2C9 substrate - 0.6000 60.00%
CYP2D6 substrate - 0.8940 89.40%
CYP3A4 inhibition - 0.6115 61.15%
CYP2C9 inhibition - 0.5854 58.54%
CYP2C19 inhibition - 0.6537 65.37%
CYP2D6 inhibition - 0.8590 85.90%
CYP1A2 inhibition - 0.6711 67.11%
CYP2C8 inhibition + 0.7109 71.09%
CYP inhibitory promiscuity - 0.6835 68.35%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.4705 47.05%
Eye corrosion - 0.9820 98.20%
Eye irritation - 0.9091 90.91%
Skin irritation - 0.7776 77.76%
Skin corrosion - 0.9297 92.97%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6675 66.75%
Micronuclear + 0.8600 86.00%
Hepatotoxicity + 0.5556 55.56%
skin sensitisation - 0.8561 85.61%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity + 0.6219 62.19%
Acute Oral Toxicity (c) III 0.5613 56.13%
Estrogen receptor binding + 0.7555 75.55%
Androgen receptor binding + 0.7401 74.01%
Thyroid receptor binding + 0.7181 71.81%
Glucocorticoid receptor binding + 0.6381 63.81%
Aromatase binding + 0.7076 70.76%
PPAR gamma + 0.6544 65.44%
Honey bee toxicity - 0.6764 67.64%
Biodegradation - 1.0000 100.00%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.9464 94.64%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.20% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.56% 95.56%
CHEMBL2581 P07339 Cathepsin D 92.45% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.12% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.01% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.30% 99.23%
CHEMBL2535 P11166 Glucose transporter 90.15% 98.75%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 89.72% 93.65%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.27% 85.14%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 88.27% 94.62%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.62% 91.07%
CHEMBL1951 P21397 Monoamine oxidase A 86.97% 91.49%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.93% 94.45%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 86.41% 96.39%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 85.34% 88.84%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.25% 93.03%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 85.10% 94.08%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.18% 94.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 83.22% 92.88%
CHEMBL3038469 P24941 CDK2/Cyclin A 82.38% 91.38%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.38% 100.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 80.69% 97.36%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 80.07% 95.64%

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 98051210
LOTUS LTS0210584
wikiData Q105134803