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N-[8-[1-[1,5-dimethyl-7-(3-methylbut-2-enoylamino)-9-oxo-3-oxa-6-azatricyclo[4.3.0.02,4]non-7-en-8-yl]ethyl]-1,5-dimethyl-9-oxo-3-oxa-6-azatricyclo[4.3.0.02,4]non-7-en-7-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

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Internal ID d54291a0-60bf-437c-a378-f8dfda2d2499
Taxonomy Organoheterocyclic compounds > Pyrrolizines
IUPAC Name N-[8-[1-[1,5-dimethyl-7-(3-methylbut-2-enoylamino)-9-oxo-3-oxa-6-azatricyclo[4.3.0.02,4]non-7-en-8-yl]ethyl]-1,5-dimethyl-9-oxo-3-oxa-6-azatricyclo[4.3.0.02,4]non-7-en-7-yl]-3-methylbut-2-enamide
SMILES (Canonical) CC1C2C(O2)C3(N1C(=C(C3=O)C(C)C4=C(N5C(C6C(C5(C4=O)C)O6)C)NC(=O)C=C(C)C)NC(=O)C=C(C)C)C
SMILES (Isomeric) CC1C2C(O2)C3(N1C(=C(C3=O)C(C)C4=C(N5C(C6C(C5(C4=O)C)O6)C)NC(=O)C=C(C)C)NC(=O)C=C(C)C)C
InChI InChI=1S/C30H38N4O6/c1-12(2)10-17(35)31-27-19(23(37)29(8)25-21(39-25)15(6)33(27)29)14(5)20-24(38)30(9)26-22(40-26)16(7)34(30)28(20)32-18(36)11-13(3)4/h10-11,14-16,21-22,25-26H,1-9H3,(H,31,35)(H,32,36)
InChI Key YOKZZPFAIYSTCV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H38N4O6
Molecular Weight 550.60 g/mol
Exact Mass 550.27913494 g/mol
Topological Polar Surface Area (TPSA) 124.00 Ų
XlogP 2.80
Atomic LogP (AlogP) 1.84
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9798 97.98%
Caco-2 - 0.7670 76.70%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.5149 51.49%
OATP2B1 inhibitior - 0.8575 85.75%
OATP1B1 inhibitior + 0.8666 86.66%
OATP1B3 inhibitior + 0.9414 94.14%
MATE1 inhibitior - 0.8672 86.72%
OCT2 inhibitior - 0.9675 96.75%
BSEP inhibitior - 0.5170 51.70%
P-glycoprotein inhibitior + 0.7651 76.51%
P-glycoprotein substrate - 0.5805 58.05%
CYP3A4 substrate + 0.5707 57.07%
CYP2C9 substrate - 0.7985 79.85%
CYP2D6 substrate - 0.8948 89.48%
CYP3A4 inhibition - 0.8976 89.76%
CYP2C9 inhibition - 0.5662 56.62%
CYP2C19 inhibition - 0.6584 65.84%
CYP2D6 inhibition - 0.8823 88.23%
CYP1A2 inhibition - 0.6373 63.73%
CYP2C8 inhibition - 0.8992 89.92%
CYP inhibitory promiscuity - 0.6617 66.17%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.4575 45.75%
Eye corrosion - 0.9810 98.10%
Eye irritation - 0.9055 90.55%
Skin irritation - 0.7713 77.13%
Skin corrosion - 0.9200 92.00%
Ames mutagenesis + 0.5563 55.63%
Human Ether-a-go-go-Related Gene inhibition - 0.4789 47.89%
Micronuclear + 0.8900 89.00%
Hepatotoxicity + 0.5801 58.01%
skin sensitisation - 0.8444 84.44%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity + 0.7420 74.20%
Acute Oral Toxicity (c) III 0.4866 48.66%
Estrogen receptor binding + 0.7869 78.69%
Androgen receptor binding + 0.7349 73.49%
Thyroid receptor binding + 0.6456 64.56%
Glucocorticoid receptor binding + 0.6946 69.46%
Aromatase binding + 0.5930 59.30%
PPAR gamma + 0.7393 73.93%
Honey bee toxicity - 0.8274 82.74%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.7716 77.16%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.87% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.28% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.31% 85.14%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 89.86% 89.34%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.02% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.62% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.09% 89.00%
CHEMBL2581 P07339 Cathepsin D 86.06% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 85.82% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.23% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.96% 90.71%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 84.48% 80.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 84.29% 95.71%
CHEMBL340 P08684 Cytochrome P450 3A4 84.14% 91.19%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.49% 89.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.36% 94.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.13% 97.14%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.05% 91.07%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 162820223
LOTUS LTS0243759
wikiData Q104201915