PlantaeDB Logo
Login Sign-up

N-[2-[[1,5-dimethyl-7-(3-methylbut-2-enoylamino)-9-oxo-3-oxa-6-azatricyclo[4.3.0.02,4]non-7-en-8-yl]methyl]-6-hydroxy-5,8-dimethyl-1-oxo-6,7-dihydro-5H-pyrrolizin-3-yl]-3-methylbut-2-enamide

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

Top
Internal ID cf4f7733-548c-4c8f-af80-8eef909d2eb7
Taxonomy Organoheterocyclic compounds > Pyrrolizines
IUPAC Name N-[2-[[1,5-dimethyl-7-(3-methylbut-2-enoylamino)-9-oxo-3-oxa-6-azatricyclo[4.3.0.02,4]non-7-en-8-yl]methyl]-6-hydroxy-5,8-dimethyl-1-oxo-6,7-dihydro-5H-pyrrolizin-3-yl]-3-methylbut-2-enamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H38N4O6/c1-13(2)9-20(35)30-26-17(23(37)28(7)12-19(34)15(5)32(26)28)11-18-24(38)29(8)25-22(39-25)16(6)33(29)27(18)31-21(36)10-14(3)4/h9-10,15-16,19,22,25,34H,11-12H2,1-8H3,(H,30,35)(H,31,36)
InChI Key MSVQLOHTXMXTGS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C29H38N4O6
Molecular Weight 538.60 g/mol
Exact Mass 538.27913494 g/mol
Topological Polar Surface Area (TPSA) 132.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 1.57
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of N-[2-[[1,5-dimethyl-7-(3-methylbut-2-enoylamino)-9-oxo-3-oxa-6-azatricyclo[4.3.0.02,4]non-7-en-8-yl]methyl]-6-hydroxy-5,8-dimethyl-1-oxo-6,7-dihydro-5H-pyrrolizin-3-yl]-3-methylbut-2-enamide

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9720 97.20%
Caco-2 - 0.7751 77.51%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.4782 47.82%
OATP2B1 inhibitior - 0.7128 71.28%
OATP1B1 inhibitior + 0.8719 87.19%
OATP1B3 inhibitior + 0.9344 93.44%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.7894 78.94%
P-glycoprotein inhibitior + 0.6955 69.55%
P-glycoprotein substrate + 0.5332 53.32%
CYP3A4 substrate + 0.6372 63.72%
CYP2C9 substrate - 0.6015 60.15%
CYP2D6 substrate - 0.8596 85.96%
CYP3A4 inhibition - 0.8769 87.69%
CYP2C9 inhibition - 0.7179 71.79%
CYP2C19 inhibition - 0.7296 72.96%
CYP2D6 inhibition - 0.9033 90.33%
CYP1A2 inhibition - 0.7854 78.54%
CYP2C8 inhibition - 0.7304 73.04%
CYP inhibitory promiscuity - 0.8112 81.12%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.4955 49.55%
Eye corrosion - 0.9827 98.27%
Eye irritation - 0.9291 92.91%
Skin irritation - 0.7514 75.14%
Skin corrosion - 0.9030 90.30%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6632 66.32%
Micronuclear + 0.8600 86.00%
Hepatotoxicity + 0.5369 53.69%
skin sensitisation - 0.8293 82.93%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity + 0.6280 62.80%
Acute Oral Toxicity (c) III 0.4847 48.47%
Estrogen receptor binding + 0.7741 77.41%
Androgen receptor binding + 0.7281 72.81%
Thyroid receptor binding + 0.5854 58.54%
Glucocorticoid receptor binding + 0.6643 66.43%
Aromatase binding + 0.6458 64.58%
PPAR gamma + 0.7143 71.43%
Honey bee toxicity - 0.8184 81.84%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.7952 79.52%

Targets

Top

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.11% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.94% 96.09%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 93.84% 89.34%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.92% 85.14%
CHEMBL220 P22303 Acetylcholinesterase 91.48% 94.45%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 88.15% 98.75%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.28% 94.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.19% 91.07%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.01% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.10% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.34% 99.23%
CHEMBL2581 P07339 Cathepsin D 84.97% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.52% 95.56%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 83.02% 95.17%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.91% 93.04%
CHEMBL340 P08684 Cytochrome P450 3A4 81.49% 91.19%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.34% 89.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.08% 96.90%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.02% 95.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.67% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.43% 97.14%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.07% 90.71%
CHEMBL5028 O14672 ADAM10 80.05% 97.50%

Plants that contains it

Top
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

Top
PubChem 162815769
LOTUS LTS0227518
wikiData Q104172036