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Ergocryptinine

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 1ec13d13-21d8-4076-aa6e-337f5a095810
Taxonomy Alkaloids and derivatives > Ergoline and derivatives > Lysergic acids and derivatives > Ergopeptines
IUPAC Name (6aR,9S)-N-[(1S,2S,4R,7S)-2-hydroxy-7-(2-methylpropyl)-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) CC(C)CC1C(=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[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/C32H41N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38)/t20-,24+,25-,26-,31+,32-/m0/s1
InChI Key YDOTUXAWKBPQJW-JJANYQHSSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C32H41N5O5
Molecular Weight 575.70 g/mol
Exact Mass 575.31076943 g/mol
Topological Polar Surface Area (TPSA) 118.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 2.43
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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511-10-4
Isoergokryptine
alpha-ergocryptinine
919K69S85N
(6aR,9S)-N-[(1S,2S,4R,7S)-2-hydroxy-7-(2-methylpropyl)-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
Ergokryptinine
UNII-919K69S85N
EINECS 208-122-8
.ALPHA.-ERGOCRYPTININE
.ALPHA.-ERGOKRYPTININE
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Ergocryptinine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9592 95.92%
Caco-2 - 0.8042 80.42%
Blood Brain Barrier - 0.9250 92.50%
Human oral bioavailability - 0.9429 94.29%
Subcellular localzation Nucleus 0.3901 39.01%
OATP2B1 inhibitior - 0.5664 56.64%
OATP1B1 inhibitior + 0.8808 88.08%
OATP1B3 inhibitior + 0.9050 90.50%
MATE1 inhibitior + 0.9967 99.67%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior + 0.9404 94.04%
P-glycoprotein inhibitior + 0.9487 94.87%
P-glycoprotein substrate + 0.6135 61.35%
CYP3A4 substrate + 0.7952 79.52%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7671 76.71%
CYP3A4 inhibition + 0.8487 84.87%
CYP2C9 inhibition - 0.9071 90.71%
CYP2C19 inhibition - 0.7688 76.88%
CYP2D6 inhibition - 0.9340 93.40%
CYP1A2 inhibition + 0.9107 91.07%
CYP2C8 inhibition + 0.5768 57.68%
CYP inhibitory promiscuity - 0.6627 66.27%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.4969 49.69%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.9578 95.78%
Skin irritation - 0.7415 74.15%
Skin corrosion - 0.9258 92.58%
Ames mutagenesis - 0.8600 86.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6667 66.67%
Micronuclear + 0.8700 87.00%
Hepatotoxicity - 0.7797 77.97%
skin sensitisation - 0.8673 86.73%
Respiratory toxicity + 1.0000 100.00%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 1.0000 100.00%
Nephrotoxicity - 0.7176 71.76%
Acute Oral Toxicity (c) III 0.6051 60.51%
Estrogen receptor binding + 0.8752 87.52%
Androgen receptor binding + 0.8022 80.22%
Thyroid receptor binding + 0.5641 56.41%
Glucocorticoid receptor binding + 0.7746 77.46%
Aromatase binding + 0.8156 81.56%
PPAR gamma + 0.8537 85.37%
Honey bee toxicity - 0.7669 76.69%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.5350 53.50%
Fish aquatic toxicity + 0.9882 98.82%

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 98.45% 96.09%
CHEMBL1951 P21397 Monoamine oxidase A 97.39% 91.49%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.75% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 95.35% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.23% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.08% 91.11%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 93.44% 82.69%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 93.34% 93.03%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.67% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.43% 89.00%
CHEMBL217 P14416 Dopamine D2 receptor 90.69% 95.62%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.95% 90.08%
CHEMBL2094135 Q96BI3 Gamma-secretase 89.50% 98.05%
CHEMBL3524 P56524 Histone deacetylase 4 89.33% 92.97%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.04% 94.00%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 88.82% 83.10%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.39% 99.23%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 88.39% 95.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.25% 85.14%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.13% 93.56%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 87.36% 98.33%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.35% 96.47%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 85.98% 97.64%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.06% 94.45%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 84.27% 95.71%
CHEMBL5203 P33316 dUTP pyrophosphatase 83.75% 99.18%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.65% 97.50%
CHEMBL3837 P07711 Cathepsin L 83.64% 96.61%
CHEMBL4208 P20618 Proteasome component C5 83.05% 90.00%
CHEMBL3310 Q96DB2 Histone deacetylase 11 83.04% 88.56%
CHEMBL3437 Q16853 Amine oxidase, copper containing 82.47% 94.00%
CHEMBL213 P08588 Beta-1 adrenergic receptor 82.04% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.88% 86.33%
CHEMBL4073 P09237 Matrix metalloproteinase 7 81.47% 97.56%
CHEMBL5747 Q92793 CREB-binding protein 80.83% 95.12%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 80.58% 85.11%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 80.22% 89.62%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.09% 96.77%

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 10875520
LOTUS LTS0256230
wikiData Q27271391