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Ergocladinine

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 61ff2538-986f-469b-8755-20aabadc2446
Taxonomy Alkaloids and derivatives > Ergoline and derivatives > Lysergic acids and derivatives > Ergopeptines
IUPAC Name N-[(1S,4R,7S)-2-hydroxy-7-(2-methylsulfanylethyl)-5,8-dioxo-4-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)
SMILES (Isomeric)
InChI InChI=1S/C31H39N5O5S/c1-17(2)30(29(39)36-23(10-12-42-4)28(38)35-11-6-9-25(35)31(36,40)41-30)33-27(37)19-13-21-20-7-5-8-22-26(20)18(15-32-22)14-24(21)34(3)16-19/h5,7-8,13,15,17,19,23-25,32,40H,6,9-12,14,16H2,1-4H3,(H,33,37)/t19?,23-,24?,25-,30+,31?/m0/s1
InChI Key KRNFNSQJJMDXAQ-AZIXNVGKSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C31H39N5O5S
Molecular Weight 593.70 g/mol
Exact Mass 593.26719054 g/mol
Topological Polar Surface Area (TPSA) 144.00 Ų
XlogP 2.00
Atomic LogP (AlogP) 2.14
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

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N-((1S,4R,7S)-2-hydroxy-7-(2-methylsulfanylethyl)-5,8-dioxo-4-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
N-[(1S,4R,7S)-2-hydroxy-7-(2-methylsulfanylethyl)-5,8-dioxo-4-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
RefChem:137500
CHEBI:218070
N-[(1S,4R,7S)-2-hydroxy-7-(2-methylsulanylethyl)-5,8-dioxo-4-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-g]quinoline-9-carboxamide

2D Structure

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2D Structure of Ergocladinine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9484 94.84%
Caco-2 - 0.8169 81.69%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.9714 97.14%
Subcellular localzation Nucleus 0.4001 40.01%
OATP2B1 inhibitior - 0.5677 56.77%
OATP1B1 inhibitior + 0.8499 84.99%
OATP1B3 inhibitior + 0.9058 90.58%
MATE1 inhibitior + 0.8567 85.67%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior + 0.9694 96.94%
P-glycoprotein inhibitior + 0.8384 83.84%
P-glycoprotein substrate + 0.7191 71.91%
CYP3A4 substrate + 0.7852 78.52%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7943 79.43%
CYP3A4 inhibition + 0.8362 83.62%
CYP2C9 inhibition - 0.8824 88.24%
CYP2C19 inhibition - 0.7424 74.24%
CYP2D6 inhibition - 0.9266 92.66%
CYP1A2 inhibition + 0.8727 87.27%
CYP2C8 inhibition + 0.6517 65.17%
CYP inhibitory promiscuity - 0.6517 65.17%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5085 50.85%
Eye corrosion - 0.9880 98.80%
Eye irritation - 0.9562 95.62%
Skin irritation - 0.7415 74.15%
Skin corrosion - 0.9241 92.41%
Ames mutagenesis - 0.8200 82.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6845 68.45%
Micronuclear + 0.8700 87.00%
Hepatotoxicity - 0.8138 81.38%
skin sensitisation - 0.8614 86.14%
Respiratory toxicity + 0.9667 96.67%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 1.0000 100.00%
Nephrotoxicity - 0.6338 63.38%
Acute Oral Toxicity (c) III 0.6110 61.10%
Estrogen receptor binding + 0.8397 83.97%
Androgen receptor binding + 0.7961 79.61%
Thyroid receptor binding - 0.4895 48.95%
Glucocorticoid receptor binding + 0.7375 73.75%
Aromatase binding + 0.8021 80.21%
PPAR gamma + 0.8122 81.22%
Honey bee toxicity - 0.7302 73.02%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9919 99.19%

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 99.85% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.06% 96.09%
CHEMBL1951 P21397 Monoamine oxidase A 96.21% 91.49%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.20% 97.25%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 95.46% 93.03%
CHEMBL5608 Q16288 NT-3 growth factor receptor 95.45% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.35% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.81% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.54% 85.14%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 93.34% 82.69%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.27% 91.11%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.33% 90.08%
CHEMBL217 P14416 Dopamine D2 receptor 91.67% 95.62%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.49% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.10% 89.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 90.07% 98.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.25% 99.23%
CHEMBL2094135 Q96BI3 Gamma-secretase 88.60% 98.05%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.04% 93.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.61% 94.45%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 86.90% 95.00%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 86.81% 83.10%
CHEMBL3310 Q96DB2 Histone deacetylase 11 85.93% 88.56%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 84.87% 97.64%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 84.66% 96.67%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 84.34% 97.50%
CHEMBL4073 P09237 Matrix metalloproteinase 7 84.24% 97.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.32% 96.47%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.00% 90.71%
CHEMBL213 P08588 Beta-1 adrenergic receptor 81.18% 95.56%
CHEMBL5203 P33316 dUTP pyrophosphatase 80.90% 99.18%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 80.86% 96.39%
CHEMBL4208 P20618 Proteasome component C5 80.68% 90.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.62% 91.24%

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 139587440
LOTUS LTS0276369
wikiData Q77566071