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(1R,2S,12S,15S)-7-methoxy-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-1,2-diol

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 e3a9c78f-7b57-479a-9435-b17a9efad998
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines
IUPAC Name (1R,2S,12S,15S)-7-methoxy-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-1,2-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C22H29N3O3/c1-13(2)9-18-20-19(16-7-6-15(28-3)10-17(16)23-20)21(26)22(27)12-24-8-4-5-14(24)11-25(18)22/h6-7,9-10,14,18,21,23,26-27H,4-5,8,11-12H2,1-3H3/t14-,18-,21-,22+/m0/s1
InChI Key YZJBCQWDGRNRAY-RIVOMEERSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C22H29N3O3
Molecular Weight 383.50 g/mol
Exact Mass 383.22089180 g/mol
Topological Polar Surface Area (TPSA) 72.00 Ų
XlogP 2.20
Atomic LogP (AlogP) 2.70
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,2S,12S,15S)-7-methoxy-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-1,2-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9139 91.39%
Caco-2 + 0.6862 68.62%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.7754 77.54%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8908 89.08%
OATP1B3 inhibitior + 0.9306 93.06%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9067 90.67%
BSEP inhibitior + 0.9071 90.71%
P-glycoprotein inhibitior + 0.5739 57.39%
P-glycoprotein substrate + 0.6636 66.36%
CYP3A4 substrate + 0.6692 66.92%
CYP2C9 substrate - 0.7958 79.58%
CYP2D6 substrate + 0.5506 55.06%
CYP3A4 inhibition - 0.8970 89.70%
CYP2C9 inhibition - 0.7711 77.11%
CYP2C19 inhibition - 0.7060 70.60%
CYP2D6 inhibition - 0.7124 71.24%
CYP1A2 inhibition - 0.7372 73.72%
CYP2C8 inhibition - 0.5955 59.55%
CYP inhibitory promiscuity - 0.7025 70.25%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6177 61.77%
Eye corrosion - 0.9866 98.66%
Eye irritation - 0.9617 96.17%
Skin irritation - 0.7441 74.41%
Skin corrosion - 0.9245 92.45%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8018 80.18%
Micronuclear + 0.7300 73.00%
Hepatotoxicity + 0.5968 59.68%
skin sensitisation - 0.8581 85.81%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity - 0.8074 80.74%
Acute Oral Toxicity (c) III 0.5895 58.95%
Estrogen receptor binding + 0.6859 68.59%
Androgen receptor binding + 0.8135 81.35%
Thyroid receptor binding + 0.5804 58.04%
Glucocorticoid receptor binding + 0.5616 56.16%
Aromatase binding + 0.7713 77.13%
PPAR gamma + 0.5549 55.49%
Honey bee toxicity - 0.8254 82.54%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity - 0.3904 39.04%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.50% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.60% 91.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 96.64% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 96.39% 92.94%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.29% 96.09%
CHEMBL284 P27487 Dipeptidyl peptidase IV 95.12% 95.69%
CHEMBL3192 Q9BY41 Histone deacetylase 8 94.61% 93.99%
CHEMBL2581 P07339 Cathepsin D 92.06% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.04% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.52% 97.09%
CHEMBL5203 P33316 dUTP pyrophosphatase 89.44% 99.18%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 88.11% 91.03%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 87.25% 89.62%
CHEMBL1937 Q92769 Histone deacetylase 2 86.38% 94.75%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 86.18% 93.40%
CHEMBL264 Q9Y5N1 Histamine H3 receptor 84.39% 91.43%
CHEMBL240 Q12809 HERG 84.07% 89.76%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.67% 92.62%
CHEMBL213 P08588 Beta-1 adrenergic receptor 82.42% 95.56%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 82.41% 90.95%
CHEMBL4208 P20618 Proteasome component C5 81.83% 90.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.60% 93.03%
CHEMBL3438 Q05513 Protein kinase C zeta 81.47% 88.48%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 81.26% 98.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.25% 97.25%
CHEMBL1907599 P05556 Integrin alpha-4/beta-1 80.69% 92.86%

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 46885608
LOTUS LTS0129622
wikiData Q105369275