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Ergocorninine

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 7c322ca2-1033-4eaa-a72e-cac6174a0616
Taxonomy Alkaloids and derivatives > Ergoline and derivatives > Lysergic acids and derivatives > Ergopeptines
IUPAC Name (6aR,9S)-N-[(1S,2S,4R,7S)-2-hydroxy-5,8-dioxo-4,7-di(propan-2-yl)-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) CC(C)C1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CN(C5CC6=CNC7=CC=CC(=C67)C5=C4)C)O
SMILES (Isomeric) CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O
InChI InChI=1S/C31H39N5O5/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h6,8-9,12,14,16-17,19,23-24,26,32,40H,7,10-11,13,15H2,1-5H3,(H,33,37)/t19-,23+,24-,26-,30+,31-/m0/s1
InChI Key UJYGDMFEEDNVBF-KMKPOGODSA-N
Popularity 36 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 2.40
Atomic LogP (AlogP) 2.04
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

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564-37-4
6010ED1B7H
(6aR,9S)-N-[(1S,2S,4R,7S)-2-hydroxy-5,8-dioxo-4,7-di(propan-2-yl)-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
Isoergocornine
UNII-6010ED1B7H
EINECS 209-273-2
8-EPIERGOCORNINE
8-ISOERGOCORNINE
SCHEMBL231138
DTXSID10891860
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Ergocorninine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9551 95.51%
Caco-2 - 0.8174 81.74%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.9143 91.43%
Subcellular localzation Nucleus 0.3809 38.09%
OATP2B1 inhibitior - 0.5674 56.74%
OATP1B1 inhibitior + 0.8720 87.20%
OATP1B3 inhibitior + 0.9126 91.26%
MATE1 inhibitior + 0.9967 99.67%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior + 0.8920 89.20%
P-glycoprotein inhibitior - 0.5804 58.04%
P-glycoprotein substrate + 0.6686 66.86%
CYP3A4 substrate + 0.7844 78.44%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7671 76.71%
CYP3A4 inhibition + 0.7960 79.60%
CYP2C9 inhibition - 0.9182 91.82%
CYP2C19 inhibition + 0.5493 54.93%
CYP2D6 inhibition - 0.9236 92.36%
CYP1A2 inhibition + 0.9107 91.07%
CYP2C8 inhibition + 0.5566 55.66%
CYP inhibitory promiscuity - 0.7734 77.34%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5098 50.98%
Eye corrosion - 0.9874 98.74%
Eye irritation - 0.9588 95.88%
Skin irritation - 0.7391 73.91%
Skin corrosion - 0.9245 92.45%
Ames mutagenesis - 0.7800 78.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7335 73.35%
Micronuclear + 0.8500 85.00%
Hepatotoxicity - 0.7015 70.15%
skin sensitisation - 0.8620 86.20%
Respiratory toxicity + 0.9778 97.78%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 1.0000 100.00%
Nephrotoxicity - 0.7744 77.44%
Acute Oral Toxicity (c) III 0.5849 58.49%
Estrogen receptor binding + 0.8305 83.05%
Androgen receptor binding + 0.6506 65.06%
Thyroid receptor binding + 0.5391 53.91%
Glucocorticoid receptor binding + 0.7350 73.50%
Aromatase binding + 0.7947 79.47%
PPAR gamma + 0.8041 80.41%
Honey bee toxicity - 0.7577 75.77%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5550 55.50%
Fish aquatic toxicity + 0.9809 98.09%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 398.1 nM
 Potency
 via Super-PRED
CHEMBL5162 Q6W5P4 Neuropeptide S receptor 10 nM
 Potency
 via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL2581 P07339 Cathepsin D 99.78% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.94% 96.09%
CHEMBL1951 P21397 Monoamine oxidase A 97.18% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.54% 91.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 96.34% 95.89%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 96.26% 93.03%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.09% 95.56%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 94.54% 82.69%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.16% 97.25%
CHEMBL217 P14416 Dopamine D2 receptor 94.13% 95.62%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.08% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.03% 89.00%
CHEMBL3524 P56524 Histone deacetylase 4 90.24% 92.97%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.14% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.67% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.20% 94.00%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 88.18% 83.10%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.29% 96.77%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.98% 90.08%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 85.90% 98.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.88% 93.56%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 85.81% 97.64%
CHEMBL213 P08588 Beta-1 adrenergic receptor 85.07% 95.56%
CHEMBL3310 Q96DB2 Histone deacetylase 11 84.82% 88.56%
CHEMBL5203 P33316 dUTP pyrophosphatase 84.65% 99.18%
CHEMBL2094135 Q96BI3 Gamma-secretase 83.93% 98.05%
CHEMBL4208 P20618 Proteasome component C5 82.83% 90.00%
CHEMBL340 P08684 Cytochrome P450 3A4 81.95% 91.19%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.90% 91.24%
CHEMBL4073 P09237 Matrix metalloproteinase 7 81.87% 97.56%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 81.45% 85.11%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.15% 96.47%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.13% 97.50%
CHEMBL2535 P11166 Glucose transporter 80.91% 98.75%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 80.06% 96.39%

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 10007994
LOTUS LTS0055706
wikiData Q27263132