(R)-(+)-Decarbomethoxytetrahydrosecodine

Details

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Internal ID 2909cb74-a4db-48b0-858b-3cc6d07104ce
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Tryptamines and derivatives
IUPAC Name 2-ethyl-3-[2-[(3R)-3-ethylpiperidin-1-yl]ethyl]-1H-indole
SMILES (Canonical) CCC1CCCN(C1)CCC2=C(NC3=CC=CC=C32)CC
SMILES (Isomeric) CC[C@@H]1CCCN(C1)CCC2=C(NC3=CC=CC=C32)CC
InChI InChI=1S/C19H28N2/c1-3-15-8-7-12-21(14-15)13-11-17-16-9-5-6-10-19(16)20-18(17)4-2/h5-6,9-10,15,20H,3-4,7-8,11-14H2,1-2H3/t15-/m1/s1
InChI Key IPGCFOJDVQPHFH-OAHLLOKOSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C19H28N2
Molecular Weight 284.40 g/mol
Exact Mass 284.225248902 g/mol
Topological Polar Surface Area (TPSA) 19.00 Ų
XlogP 4.80
Atomic LogP (AlogP) 4.39
H-Bond Acceptor 1
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 (R)-(+)-Decarbomethoxytetrahydrosecodine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9941 99.41%
Caco-2 + 0.8133 81.33%
Blood Brain Barrier + 0.9750 97.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Lysosomes 0.6627 66.27%
OATP2B1 inhibitior - 0.8574 85.74%
OATP1B1 inhibitior + 0.8393 83.93%
OATP1B3 inhibitior + 0.9439 94.39%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior + 0.5500 55.00%
BSEP inhibitior + 0.8466 84.66%
P-glycoprotein inhibitior - 0.6532 65.32%
P-glycoprotein substrate + 0.6697 66.97%
CYP3A4 substrate + 0.6188 61.88%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate + 0.7115 71.15%
CYP3A4 inhibition + 0.5000 50.00%
CYP2C9 inhibition - 0.9192 91.92%
CYP2C19 inhibition - 0.5816 58.16%
CYP2D6 inhibition - 0.5600 56.00%
CYP1A2 inhibition - 0.5132 51.32%
CYP2C8 inhibition - 0.7119 71.19%
CYP inhibitory promiscuity - 0.6318 63.18%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.7683 76.83%
Eye corrosion - 0.9839 98.39%
Eye irritation - 0.9387 93.87%
Skin irritation - 0.7470 74.70%
Skin corrosion - 0.9189 91.89%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8972 89.72%
Micronuclear - 0.5800 58.00%
Hepatotoxicity - 0.6591 65.91%
skin sensitisation - 0.9038 90.38%
Respiratory toxicity + 0.9000 90.00%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.9560 95.60%
Acute Oral Toxicity (c) II 0.4721 47.21%
Estrogen receptor binding - 0.5552 55.52%
Androgen receptor binding - 0.5893 58.93%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding - 0.7625 76.25%
Aromatase binding - 0.6826 68.26%
PPAR gamma - 0.5892 58.92%
Honey bee toxicity - 0.9175 91.75%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6800 68.00%
Fish aquatic toxicity + 0.9500 95.00%

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
CHEMBL240 Q12809 HERG 99.95% 89.76%
CHEMBL2581 P07339 Cathepsin D 98.01% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.64% 97.25%
CHEMBL255 P29275 Adenosine A2b receptor 95.92% 98.59%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.73% 96.09%
CHEMBL3192 Q9BY41 Histone deacetylase 8 94.17% 93.99%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 94.08% 90.71%
CHEMBL228 P31645 Serotonin transporter 92.63% 95.51%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.93% 97.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.72% 90.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.45% 95.56%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 86.96% 97.50%
CHEMBL3310 Q96DB2 Histone deacetylase 11 86.75% 88.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.73% 95.89%
CHEMBL5805 Q9NR97 Toll-like receptor 8 86.57% 96.25%
CHEMBL1914 P06276 Butyrylcholinesterase 86.11% 95.00%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 84.65% 91.81%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.61% 91.11%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 83.39% 98.33%
CHEMBL3524 P56524 Histone deacetylase 4 83.15% 92.97%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.79% 92.62%
CHEMBL264 Q9Y5N1 Histamine H3 receptor 82.73% 91.43%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.96% 96.61%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.70% 92.94%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 81.59% 97.64%
CHEMBL1937 Q92769 Histone deacetylase 2 81.43% 94.75%
CHEMBL206 P03372 Estrogen receptor alpha 80.30% 97.64%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 80.22% 96.39%
CHEMBL5203 P33316 dUTP pyrophosphatase 80.11% 99.18%

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 11832976
LOTUS LTS0273290
wikiData Q105238753