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1-Hydroxy-2,7-dimethoxy-10-(3-methylbut-2-enyl)-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-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 2e4a630d-3e8d-4902-a793-a6f8a303f0a4
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines
IUPAC Name 1-hydroxy-2,7-dimethoxy-10-(3-methylbut-2-enyl)-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H35N3O5/c1-16(2)11-13-29-21-15-18(35-5)9-10-19(21)23-24(29)22(14-17(3)4)31-26(32)20-8-7-12-30(20)27(33)28(31,34)25(23)36-6/h9-11,14-15,20,22,25,34H,7-8,12-13H2,1-6H3
InChI Key ZWMOSRAJNUGNFO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H35N3O5
Molecular Weight 493.60 g/mol
Exact Mass 493.25767123 g/mol
Topological Polar Surface Area (TPSA) 84.20 Ų
XlogP 3.20
Atomic LogP (AlogP) 3.85
H-Bond Acceptor 6
H-Bond Donor 1
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1-Hydroxy-2,7-dimethoxy-10-(3-methylbut-2-enyl)-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8192 81.92%
Caco-2 + 0.5194 51.94%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.7200 72.00%
OATP2B1 inhibitior - 0.8580 85.80%
OATP1B1 inhibitior + 0.8676 86.76%
OATP1B3 inhibitior + 0.9174 91.74%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.6322 63.22%
BSEP inhibitior + 0.9710 97.10%
P-glycoprotein inhibitior + 0.7999 79.99%
P-glycoprotein substrate + 0.6775 67.75%
CYP3A4 substrate + 0.7004 70.04%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8282 82.82%
CYP3A4 inhibition - 0.7595 75.95%
CYP2C9 inhibition - 0.8410 84.10%
CYP2C19 inhibition - 0.7793 77.93%
CYP2D6 inhibition - 0.9041 90.41%
CYP1A2 inhibition - 0.8340 83.40%
CYP2C8 inhibition + 0.5150 51.50%
CYP inhibitory promiscuity + 0.5569 55.69%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5796 57.96%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.9468 94.68%
Skin irritation - 0.7832 78.32%
Skin corrosion - 0.9401 94.01%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6731 67.31%
Micronuclear + 0.7200 72.00%
Hepatotoxicity - 0.5405 54.05%
skin sensitisation - 0.8956 89.56%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.7277 72.77%
Acute Oral Toxicity (c) III 0.6748 67.48%
Estrogen receptor binding + 0.7716 77.16%
Androgen receptor binding + 0.7775 77.75%
Thyroid receptor binding + 0.5505 55.05%
Glucocorticoid receptor binding + 0.8320 83.20%
Aromatase binding + 0.7407 74.07%
PPAR gamma + 0.6997 69.97%
Honey bee toxicity - 0.7002 70.02%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9162 91.62%

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 98.73% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.81% 98.95%
CHEMBL1902 P62942 FK506-binding protein 1A 95.95% 97.05%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.57% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.94% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.91% 95.56%
CHEMBL1871 P10275 Androgen Receptor 92.38% 96.43%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.82% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.81% 95.89%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 90.87% 93.40%
CHEMBL3192 Q9BY41 Histone deacetylase 8 89.45% 93.99%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.16% 92.94%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.96% 86.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.12% 92.62%
CHEMBL284 P27487 Dipeptidyl peptidase IV 87.12% 95.69%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.98% 93.00%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 85.84% 90.24%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.18% 97.09%
CHEMBL5203 P33316 dUTP pyrophosphatase 84.04% 99.18%
CHEMBL4208 P20618 Proteasome component C5 84.01% 90.00%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 81.71% 82.38%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.61% 91.03%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.53% 89.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.55% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 80.30% 95.93%

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 162845917
LOTUS LTS0027809
wikiData Q104202866