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Ervatamine

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 e5cffdf2-49c9-478d-b8b8-8f8a1a126d9a
Taxonomy Alkaloids and derivatives > Ervatamia alkaloids
IUPAC Name methyl (3R,7S,8S)-7-ethyl-5-methyl-10-oxo-5,12-diazatetracyclo[9.7.0.03,8.013,18]octadeca-1(11),13,15,17-tetraene-3-carboxylate
SMILES (Canonical) CCC1CN(CC2(C1CC(=O)C3=C(C2)C4=CC=CC=C4N3)C(=O)OC)C
SMILES (Isomeric) CC[C@@H]1CN(C[C@@]2([C@H]1CC(=O)C3=C(C2)C4=CC=CC=C4N3)C(=O)OC)C
InChI InChI=1S/C21H26N2O3/c1-4-13-11-23(2)12-21(20(25)26-3)10-15-14-7-5-6-8-17(14)22-19(15)18(24)9-16(13)21/h5-8,13,16,22H,4,9-12H2,1-3H3/t13-,16+,21+/m1/s1
InChI Key METLQVFFFUYXNT-QTPGKHNVSA-N
Popularity 10 references in papers

Physical and Chemical Properties

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Molecular Formula C21H26N2O3
Molecular Weight 354.40 g/mol
Exact Mass 354.19434270 g/mol
Topological Polar Surface Area (TPSA) 62.40 Ų
XlogP 3.00
Atomic LogP (AlogP) 3.04
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

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33257-13-5
Epiervatamine
methyl (3R,7S,8S)-7-ethyl-5-methyl-10-oxo-5,12-diazatetracyclo[9.7.0.03,8.013,18]octadeca-1(11),13,15,17-tetraene-3-carboxylate
DTXSID20954899
CHEBI:141900
4-Ethyl-2,3,4alpha,4aalpha,5,6,7,12-octahydro-2-methyl-6-oxopyrido(3',4':4,5)cyclohept(1,2-b)in dole-12aalpha(1H)-carboxylic acid methyl ester
Methyl 8-ethyl-10-methyl-6-oxo-6,7,7a,8,9,10,11,12-octahydropyrido[3',4':4,5]cyclohepta[1,2-b]indole-11a(5H)-carboxylate

2D Structure

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2D Structure of Ervatamine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9195 91.95%
Caco-2 + 0.8213 82.13%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Lysosomes 0.6137 61.37%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8939 89.39%
OATP1B3 inhibitior + 0.9268 92.68%
MATE1 inhibitior - 0.5219 52.19%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.7677 76.77%
P-glycoprotein inhibitior + 0.6313 63.13%
P-glycoprotein substrate + 0.5869 58.69%
CYP3A4 substrate + 0.6945 69.45%
CYP2C9 substrate - 0.7695 76.95%
CYP2D6 substrate - 0.7228 72.28%
CYP3A4 inhibition - 0.7649 76.49%
CYP2C9 inhibition - 0.7777 77.77%
CYP2C19 inhibition - 0.7172 71.72%
CYP2D6 inhibition - 0.8185 81.85%
CYP1A2 inhibition - 0.8284 82.84%
CYP2C8 inhibition - 0.5769 57.69%
CYP inhibitory promiscuity - 0.5992 59.92%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5967 59.67%
Eye corrosion - 0.9910 99.10%
Eye irritation - 0.9863 98.63%
Skin irritation - 0.8188 81.88%
Skin corrosion - 0.9414 94.14%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8983 89.83%
Micronuclear + 0.5400 54.00%
Hepatotoxicity - 0.6341 63.41%
skin sensitisation - 0.8806 88.06%
Respiratory toxicity + 0.9333 93.33%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.8005 80.05%
Acute Oral Toxicity (c) III 0.6125 61.25%
Estrogen receptor binding + 0.5690 56.90%
Androgen receptor binding + 0.7535 75.35%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding - 0.4695 46.95%
Aromatase binding + 0.5515 55.15%
PPAR gamma - 0.4842 48.42%
Honey bee toxicity - 0.8707 87.07%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9512 95.12%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.36% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.73% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.04% 85.14%
CHEMBL255 P29275 Adenosine A2b receptor 97.02% 98.59%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.49% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.73% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.14% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.92% 95.56%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 91.02% 97.50%
CHEMBL2535 P11166 Glucose transporter 91.02% 98.75%
CHEMBL3192 Q9BY41 Histone deacetylase 8 90.64% 93.99%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.02% 97.09%
CHEMBL5028 O14672 ADAM10 87.14% 97.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.61% 99.23%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 83.64% 94.08%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.73% 90.08%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 82.57% 94.23%
CHEMBL321 P14780 Matrix metalloproteinase 9 82.09% 92.12%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 81.77% 96.00%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 81.27% 92.67%
CHEMBL233 P35372 Mu opioid receptor 80.53% 97.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.13% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.05% 92.62%

Plants that contains it

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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.
Tabernaemontana corymbosa
Tabernaemontana divaricata
Tabernaemontana pandacaqui

Cross-Links

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PubChem 161765
LOTUS LTS0142071
wikiData Q82934336