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N-(7-butan-2-yl-2-hydroxy-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl)-9-hydroxy-7-methyl-4,6,6a,8-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide

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 ab23d472-f138-4d5f-b23a-1eb6432e1d35
Taxonomy Alkaloids and derivatives > Ergoline and derivatives > Lysergic acids and derivatives > Ergopeptines
IUPAC Name N-(7-butan-2-yl-2-hydroxy-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl)-9-hydroxy-7-methyl-4,6,6a,8-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H41N5O6/c1-6-18(4)26-27(38)36-12-8-11-24(36)32(42)37(26)29(40)31(43-32,17(2)3)34-28(39)30(41)14-21-20-9-7-10-22-25(20)19(15-33-22)13-23(21)35(5)16-30/h7,9-10,14-15,17-18,23-24,26,33,41-42H,6,8,11-13,16H2,1-5H3,(H,34,39)
InChI Key MXACNXIDKMEXQX-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C32H41N5O6
Molecular Weight 591.70 g/mol
Exact Mass 591.30568404 g/mol
Topological Polar Surface Area (TPSA) 138.00 Ų
XlogP 2.00
Atomic LogP (AlogP) 1.55
H-Bond Acceptor 7
H-Bond Donor 4
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-(7-butan-2-yl-2-hydroxy-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl)-9-hydroxy-7-methyl-4,6,6a,8-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9624 96.24%
Caco-2 - 0.8210 82.10%
Blood Brain Barrier - 0.9500 95.00%
Human oral bioavailability - 0.9000 90.00%
Subcellular localzation Lysosomes 0.3366 33.66%
OATP2B1 inhibitior - 0.5678 56.78%
OATP1B1 inhibitior + 0.8224 82.24%
OATP1B3 inhibitior + 0.9255 92.55%
MATE1 inhibitior + 0.7136 71.36%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9338 93.38%
P-glycoprotein inhibitior + 0.7390 73.90%
P-glycoprotein substrate + 0.7895 78.95%
CYP3A4 substrate + 0.7528 75.28%
CYP2C9 substrate - 0.8529 85.29%
CYP2D6 substrate - 0.7702 77.02%
CYP3A4 inhibition + 0.6690 66.90%
CYP2C9 inhibition - 0.8988 89.88%
CYP2C19 inhibition - 0.7489 74.89%
CYP2D6 inhibition - 0.9155 91.55%
CYP1A2 inhibition + 0.6158 61.58%
CYP2C8 inhibition + 0.6548 65.48%
CYP inhibitory promiscuity - 0.8607 86.07%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.4751 47.51%
Eye corrosion - 0.9863 98.63%
Eye irritation - 0.9432 94.32%
Skin irritation - 0.7508 75.08%
Skin corrosion - 0.9197 91.97%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7592 75.92%
Micronuclear + 0.8900 89.00%
Hepatotoxicity - 0.7465 74.65%
skin sensitisation - 0.8561 85.61%
Respiratory toxicity + 0.9222 92.22%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.7750 77.50%
Acute Oral Toxicity (c) III 0.5834 58.34%
Estrogen receptor binding + 0.8092 80.92%
Androgen receptor binding + 0.6794 67.94%
Thyroid receptor binding + 0.5833 58.33%
Glucocorticoid receptor binding + 0.7215 72.15%
Aromatase binding + 0.7858 78.58%
PPAR gamma + 0.7751 77.51%
Honey bee toxicity - 0.7408 74.08%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5150 51.50%
Fish aquatic toxicity + 0.9703 97.03%

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 97.84% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.19% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.91% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 96.91% 95.89%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 96.27% 93.03%
CHEMBL1951 P21397 Monoamine oxidase A 94.08% 91.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.63% 95.56%
CHEMBL217 P14416 Dopamine D2 receptor 91.62% 95.62%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.97% 94.45%
CHEMBL5203 P33316 dUTP pyrophosphatase 90.48% 99.18%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.02% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.72% 97.09%
CHEMBL4208 P20618 Proteasome component C5 88.29% 90.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.16% 82.69%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 87.15% 93.04%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.92% 85.14%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 86.83% 97.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.10% 89.00%
CHEMBL3524 P56524 Histone deacetylase 4 85.18% 92.97%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.16% 99.23%
CHEMBL3492 P49721 Proteasome Macropain subunit 84.11% 90.24%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.83% 90.08%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.73% 91.24%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 82.08% 97.64%
CHEMBL2094135 Q96BI3 Gamma-secretase 81.73% 98.05%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 81.68% 92.67%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.46% 93.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.77% 92.62%

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 163105123
LOTUS LTS0188250
wikiData Q105173934