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Ergonornorine

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 341e23f2-58ee-497f-b4bd-d5db2c229cc5
Taxonomy Alkaloids and derivatives > Ergoline and derivatives > Lysergic acids and derivatives > Ergopeptines
IUPAC Name (6aR,9R)-N-[(1S,2S,4R,7S)-2-hydroxy-5,8-dioxo-4,7-dipropyl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H39N5O5/c1-4-8-23-28(38)35-13-7-11-25(35)31(40)36(23)29(39)30(41-31,12-5-2)33-27(37)19-14-21-20-9-6-10-22-26(20)18(16-32-22)15-24(21)34(3)17-19/h6,9-10,14,16,19,23-25,32,40H,4-5,7-8,11-13,15,17H2,1-3H3,(H,33,37)/t19-,23+,24-,25+,30-,31+/m1/s1
InChI Key MORHLKHASYRXLL-QIOPVHFHSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C31H39N5O5
Molecular Weight 561.70 g/mol
Exact Mass 561.29511936 g/mol
Topological Polar Surface Area (TPSA) 118.00 Ų
XlogP 2.20
Atomic LogP (AlogP) 2.33
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

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(6aR,9R)-N-((1S,2S,4R,7S)-2-hydroxy-5,8-dioxo-4,7-dipropyl-3-oxa-6,9-diazatricyclo(7.3.0.02,6)dodecan-4-yl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo(4,3-fg)quinoline-9-carboxamide
(6aR,9R)-N-[(1S,2S,4R,7S)-2-hydroxy-5,8-dioxo-4,7-dipropyl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
RefChem:137514
CHEBI:204155
(6aR,9R)-N-[(1S,2S,4R,7S)-2-hydroxy-5,8-dioxo-4,7-dipropyl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-g]quinoline-9-carboxamide

2D Structure

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2D Structure of Ergonornorine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9777 97.77%
Caco-2 - 0.8174 81.74%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.9714 97.14%
Subcellular localzation Nucleus 0.3052 30.52%
OATP2B1 inhibitior - 0.7103 71.03%
OATP1B1 inhibitior + 0.8326 83.26%
OATP1B3 inhibitior + 0.9130 91.30%
MATE1 inhibitior + 0.9967 99.67%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9904 99.04%
P-glycoprotein inhibitior + 0.8517 85.17%
P-glycoprotein substrate + 0.7917 79.17%
CYP3A4 substrate + 0.7819 78.19%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7671 76.71%
CYP3A4 inhibition + 0.7629 76.29%
CYP2C9 inhibition - 0.9171 91.71%
CYP2C19 inhibition - 0.8633 86.33%
CYP2D6 inhibition - 0.9195 91.95%
CYP1A2 inhibition + 0.7157 71.57%
CYP2C8 inhibition + 0.6159 61.59%
CYP inhibitory promiscuity - 0.7996 79.96%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.4561 45.61%
Eye corrosion - 0.9878 98.78%
Eye irritation - 0.9620 96.20%
Skin irritation - 0.7490 74.90%
Skin corrosion - 0.9257 92.57%
Ames mutagenesis - 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6679 66.79%
Micronuclear + 0.8900 89.00%
Hepatotoxicity - 0.8599 85.99%
skin sensitisation - 0.8697 86.97%
Respiratory toxicity + 0.9778 97.78%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.6690 66.90%
Acute Oral Toxicity (c) III 0.5633 56.33%
Estrogen receptor binding + 0.8121 81.21%
Androgen receptor binding + 0.8116 81.16%
Thyroid receptor binding - 0.5285 52.85%
Glucocorticoid receptor binding + 0.7310 73.10%
Aromatase binding + 0.7135 71.35%
PPAR gamma + 0.7951 79.51%
Honey bee toxicity - 0.7995 79.95%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9703 97.03%

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
CHEMBL2581 P07339 Cathepsin D 99.82% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 98.01% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.51% 96.09%
CHEMBL217 P14416 Dopamine D2 receptor 96.28% 95.62%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.11% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.97% 95.56%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 93.68% 93.03%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.97% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.96% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.56% 97.09%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 90.80% 97.64%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.18% 82.69%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.66% 99.23%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 87.51% 97.50%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.54% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.21% 94.00%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 84.58% 95.00%
CHEMBL3524 P56524 Histone deacetylase 4 83.31% 92.97%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 82.68% 96.39%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.03% 93.56%
CHEMBL1902 P62942 FK506-binding protein 1A 81.90% 97.05%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.75% 90.08%
CHEMBL255 P29275 Adenosine A2b receptor 81.71% 98.59%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.84% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.18% 86.33%

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.
There are no matching plants.

Cross-Links

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PubChem 139585119
LOTUS LTS0235287
wikiData Q77384221