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Ergonorine

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 1e2246d4-9b22-45f8-97e0-8f00f1eb2a14
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-propan-2-yl-7-propyl-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/c1-5-8-23-28(38)35-12-7-11-25(35)31(40)36(23)29(39)30(41-31,17(2)3)33-27(37)19-13-21-20-9-6-10-22-26(20)18(15-32-22)14-24(21)34(4)16-19/h6,9-10,13,15,17,19,23-25,32,40H,5,7-8,11-12,14,16H2,1-4H3,(H,33,37)/t19-,23+,24-,25+,30-,31+/m1/s1
InChI Key DHRGJOBHVFHTBE-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 2.30
Atomic LogP (AlogP) 2.18
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Ergonorine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9732 97.32%
Caco-2 - 0.7942 79.42%
Blood Brain Barrier - 0.9500 95.00%
Human oral bioavailability - 0.9571 95.71%
Subcellular localzation Mitochondria 0.3077 30.77%
OATP2B1 inhibitior - 0.7097 70.97%
OATP1B1 inhibitior + 0.8575 85.75%
OATP1B3 inhibitior + 0.9088 90.88%
MATE1 inhibitior + 0.9967 99.67%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior + 0.9676 96.76%
P-glycoprotein inhibitior + 0.8955 89.55%
P-glycoprotein substrate + 0.7039 70.39%
CYP3A4 substrate + 0.7845 78.45%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7671 76.71%
CYP3A4 inhibition + 0.8835 88.35%
CYP2C9 inhibition - 0.8937 89.37%
CYP2C19 inhibition - 0.7552 75.52%
CYP2D6 inhibition - 0.9195 91.95%
CYP1A2 inhibition + 0.8638 86.38%
CYP2C8 inhibition + 0.5879 58.79%
CYP inhibitory promiscuity - 0.6370 63.70%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5024 50.24%
Eye corrosion - 0.9880 98.80%
Eye irritation - 0.9601 96.01%
Skin irritation - 0.7455 74.55%
Skin corrosion - 0.9240 92.40%
Ames mutagenesis - 0.8000 80.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6759 67.59%
Micronuclear + 0.8700 87.00%
Hepatotoxicity - 0.7814 78.14%
skin sensitisation - 0.8662 86.62%
Respiratory toxicity + 0.9778 97.78%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.7104 71.04%
Acute Oral Toxicity (c) III 0.6087 60.87%
Estrogen receptor binding + 0.8401 84.01%
Androgen receptor binding + 0.7939 79.39%
Thyroid receptor binding + 0.5167 51.67%
Glucocorticoid receptor binding + 0.7287 72.87%
Aromatase binding + 0.7742 77.42%
PPAR gamma + 0.8127 81.27%
Honey bee toxicity - 0.7757 77.57%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9912 99.12%

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
CHEMBL2581 P07339 Cathepsin D 99.89% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.48% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.30% 97.25%
CHEMBL1951 P21397 Monoamine oxidase A 96.69% 91.49%
CHEMBL5608 Q16288 NT-3 growth factor receptor 95.97% 95.89%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 94.81% 93.03%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 94.74% 82.69%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.29% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.82% 97.09%
CHEMBL217 P14416 Dopamine D2 receptor 92.37% 95.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.71% 89.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.91% 91.11%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.77% 93.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.74% 96.47%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.52% 99.23%
CHEMBL2094135 Q96BI3 Gamma-secretase 88.67% 98.05%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.54% 94.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.52% 94.45%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 88.48% 98.33%
CHEMBL5103 Q969S8 Histone deacetylase 10 88.02% 90.08%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 87.51% 97.64%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 87.18% 95.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 86.97% 97.50%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.49% 85.14%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 84.13% 83.10%
CHEMBL255 P29275 Adenosine A2b receptor 84.06% 98.59%
CHEMBL5203 P33316 dUTP pyrophosphatase 83.90% 99.18%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.23% 95.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.32% 86.33%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.26% 91.24%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 80.46% 89.62%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.44% 96.77%
CHEMBL3524 P56524 Histone deacetylase 4 80.06% 92.97%

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 139587881
LOTUS LTS0159755
wikiData Q104980782