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5'-Epi-beta-ergokryptine

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 fb0cd726-724c-4e6e-981f-eab02fa619e3
Taxonomy Alkaloids and derivatives > Ergoline and derivatives > Lysergic acids and derivatives > Ergopeptines
IUPAC Name (9R)-N-[(1S,4R,7R)-7-[(2R)-butan-2-yl]-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/C32H41N5O4/c1-6-18(4)27-29(39)36-12-8-11-24(36)30-37(27)31(40)32(41-30,17(2)3)34-28(38)20-13-22-21-9-7-10-23-26(21)19(15-33-23)14-25(22)35(5)16-20/h7,9-10,13,15,17-18,20,24-25,27,30,33H,6,8,11-12,14,16H2,1-5H3,(H,34,38)/t18-,20-,24+,25?,27-,30?,32-/m1/s1
InChI Key FJJIUHUJGHRNDZ-FJUKRFOXSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C32H41N5O4
Molecular Weight 559.70 g/mol
Exact Mass 559.31585481 g/mol
Topological Polar Surface Area (TPSA) 98.00 Ų
XlogP 3.50
Atomic LogP (AlogP) 3.11
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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5'-epi-beta-ergokryptine
CHEBI:213128
(9R)-N-[(1S,4R,7R)-7-[(2R)-butan-2-yl]-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 5'-Epi-beta-ergokryptine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9702 97.02%
Caco-2 - 0.7692 76.92%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.8714 87.14%
Subcellular localzation Nucleus 0.4641 46.41%
OATP2B1 inhibitior - 0.5678 56.78%
OATP1B1 inhibitior + 0.8643 86.43%
OATP1B3 inhibitior + 0.9228 92.28%
MATE1 inhibitior + 0.9967 99.67%
OCT2 inhibitior - 0.8859 88.59%
BSEP inhibitior + 0.9453 94.53%
P-glycoprotein inhibitior + 0.7969 79.69%
P-glycoprotein substrate + 0.7786 77.86%
CYP3A4 substrate + 0.7752 77.52%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7671 76.71%
CYP3A4 inhibition + 0.7265 72.65%
CYP2C9 inhibition - 0.9003 90.03%
CYP2C19 inhibition - 0.8254 82.54%
CYP2D6 inhibition - 0.8768 87.68%
CYP1A2 inhibition - 0.5481 54.81%
CYP2C8 inhibition + 0.5891 58.91%
CYP inhibitory promiscuity - 0.7169 71.69%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5265 52.65%
Eye corrosion - 0.9884 98.84%
Eye irritation - 0.9616 96.16%
Skin irritation - 0.7560 75.60%
Skin corrosion - 0.9221 92.21%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8188 81.88%
Micronuclear + 0.8400 84.00%
Hepatotoxicity - 0.7039 70.39%
skin sensitisation - 0.8773 87.73%
Respiratory toxicity + 0.9556 95.56%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.6558 65.58%
Acute Oral Toxicity (c) III 0.6328 63.28%
Estrogen receptor binding + 0.8146 81.46%
Androgen receptor binding + 0.7367 73.67%
Thyroid receptor binding + 0.5359 53.59%
Glucocorticoid receptor binding + 0.7134 71.34%
Aromatase binding + 0.7049 70.49%
PPAR gamma + 0.7749 77.49%
Honey bee toxicity - 0.7537 75.37%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.6050 60.50%
Fish aquatic toxicity + 0.9691 96.91%

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 99.84% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.42% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.07% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.54% 95.56%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 95.32% 93.03%
CHEMBL5608 Q16288 NT-3 growth factor receptor 94.54% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.88% 97.25%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 92.80% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.27% 97.09%
CHEMBL2094135 Q96BI3 Gamma-secretase 90.73% 98.05%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.60% 89.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 87.97% 97.64%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.79% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.73% 94.00%
CHEMBL255 P29275 Adenosine A2b receptor 87.10% 98.59%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 87.09% 97.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.62% 93.56%
CHEMBL217 P14416 Dopamine D2 receptor 86.10% 95.62%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 85.82% 98.33%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.99% 96.77%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 84.14% 83.10%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.76% 86.33%
CHEMBL1951 P21397 Monoamine oxidase A 83.04% 91.49%
CHEMBL3401 O75469 Pregnane X receptor 82.98% 94.73%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.61% 96.47%
CHEMBL213 P08588 Beta-1 adrenergic receptor 82.18% 95.56%
CHEMBL4073 P09237 Matrix metalloproteinase 7 81.98% 97.56%
CHEMBL3310 Q96DB2 Histone deacetylase 11 81.64% 88.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 81.04% 91.11%

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 139588413
LOTUS LTS0256957
wikiData Q104996091