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(2S,5Z,12R,16Z)-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16,25-trien-13-ol

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 2d9b43e8-7e93-4c45-93d2-466980b182bc
Taxonomy Alkaloids and derivatives > Harmala alkaloids
IUPAC Name (2S,5Z,12R,16Z)-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16,25-trien-13-ol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H46N4O/c41-36-20-12-6-2-4-8-14-23-40-24-18-30(35(26-40)19-11-5-1-3-7-13-21-38-34(35)36)29(25-36)32-33-28(17-22-37-32)27-15-9-10-16-31(27)39-33/h1-2,5-6,9-10,15-17,22,25,30,34,38-39,41H,3-4,7-8,11-14,18-21,23-24,26H2/b5-1-,6-2-/t30?,34-,35-,36?/m1/s1
InChI Key FDTXAASVSUUWOT-DUBCYXSWSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H46N4O
Molecular Weight 550.80 g/mol
Exact Mass 550.36716210 g/mol
Topological Polar Surface Area (TPSA) 64.20 Ų
XlogP 5.90
Atomic LogP (AlogP) 7.15
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,5Z,12R,16Z)-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazatetracyclo[11.11.2.12,22.02,12]heptacosa-5,16,25-trien-13-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9850 98.50%
Caco-2 - 0.8580 85.80%
Blood Brain Barrier + 0.8507 85.07%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.6170 61.70%
OATP2B1 inhibitior - 0.8579 85.79%
OATP1B1 inhibitior + 0.8882 88.82%
OATP1B3 inhibitior + 0.9460 94.60%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior + 0.5250 52.50%
BSEP inhibitior + 0.9832 98.32%
P-glycoprotein inhibitior + 0.9020 90.20%
P-glycoprotein substrate + 0.6825 68.25%
CYP3A4 substrate + 0.6915 69.15%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate + 0.3492 34.92%
CYP3A4 inhibition - 0.7678 76.78%
CYP2C9 inhibition - 0.8351 83.51%
CYP2C19 inhibition - 0.8283 82.83%
CYP2D6 inhibition - 0.5419 54.19%
CYP1A2 inhibition - 0.6619 66.19%
CYP2C8 inhibition + 0.7162 71.62%
CYP inhibitory promiscuity - 0.7770 77.70%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6476 64.76%
Eye corrosion - 0.9844 98.44%
Eye irritation - 0.9698 96.98%
Skin irritation - 0.7046 70.46%
Skin corrosion - 0.8912 89.12%
Ames mutagenesis + 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7846 78.46%
Micronuclear + 0.7700 77.00%
Hepatotoxicity + 0.5291 52.91%
skin sensitisation - 0.8310 83.10%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.9259 92.59%
Acute Oral Toxicity (c) III 0.5647 56.47%
Estrogen receptor binding + 0.7788 77.88%
Androgen receptor binding + 0.7419 74.19%
Thyroid receptor binding + 0.5762 57.62%
Glucocorticoid receptor binding - 0.4926 49.26%
Aromatase binding + 0.6184 61.84%
PPAR gamma + 0.6755 67.55%
Honey bee toxicity - 0.8194 81.94%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity - 0.6310 63.10%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.54% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.16% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.19% 96.09%
CHEMBL240 Q12809 HERG 92.53% 89.76%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.22% 97.09%
CHEMBL3310 Q96DB2 Histone deacetylase 11 92.19% 88.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.72% 89.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 89.43% 93.99%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 89.09% 96.39%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.62% 92.94%
CHEMBL213 P08588 Beta-1 adrenergic receptor 87.47% 95.56%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 87.09% 90.71%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.95% 97.25%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 86.69% 94.62%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.00% 90.08%
CHEMBL4208 P20618 Proteasome component C5 85.74% 90.00%
CHEMBL238 Q01959 Dopamine transporter 85.68% 95.88%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.55% 99.23%
CHEMBL1937 Q92769 Histone deacetylase 2 85.46% 94.75%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 84.98% 95.83%
CHEMBL2581 P07339 Cathepsin D 84.88% 98.95%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 84.83% 96.67%
CHEMBL1782 P14324 Farnesyl diphosphate synthase 84.63% 92.38%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.25% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.86% 94.45%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 82.82% 91.71%
CHEMBL5646 Q6L5J4 FML2_HUMAN 81.63% 100.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 81.41% 97.64%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.96% 92.62%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 80.89% 82.86%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.87% 100.00%
CHEMBL325 Q13547 Histone deacetylase 1 80.28% 95.92%

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 101348680
LOTUS LTS0116029
wikiData Q104993799