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[5-(4-cyclopropyl-2-methylbuta-1,3-dienyl)-7-hydroxy-7-methyl-2,3,5,6,7a,7b-hexahydro-1aH-oxireno[2,3-g]indolizin-6-yl] 3-methylbutanoate

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 818dcfeb-c978-40bb-af81-5c17f0c551b4
Taxonomy Organoheterocyclic compounds > Indolizidines
IUPAC Name [5-(4-cyclopropyl-2-methylbuta-1,3-dienyl)-7-hydroxy-7-methyl-2,3,5,6,7a,7b-hexahydro-1aH-oxireno[2,3-g]indolizin-6-yl] 3-methylbutanoate
SMILES (Canonical) CC(C)CC(=O)OC1C(N2CCC3C(C2C1(C)O)O3)C=C(C)C=CC4CC4
SMILES (Isomeric) CC(C)CC(=O)OC1C(N2CCC3C(C2C1(C)O)O3)C=C(C)C=CC4CC4
InChI InChI=1S/C22H33NO4/c1-13(2)11-18(24)27-21-16(12-14(3)5-6-15-7-8-15)23-10-9-17-19(26-17)20(23)22(21,4)25/h5-6,12-13,15-17,19-21,25H,7-11H2,1-4H3
InChI Key FVENWVCWGJLLSW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C22H33NO4
Molecular Weight 375.50 g/mol
Exact Mass 375.24095853 g/mol
Topological Polar Surface Area (TPSA) 62.30 Ų
XlogP 3.50
Atomic LogP (AlogP) 2.83
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [5-(4-cyclopropyl-2-methylbuta-1,3-dienyl)-7-hydroxy-7-methyl-2,3,5,6,7a,7b-hexahydro-1aH-oxireno[2,3-g]indolizin-6-yl] 3-methylbutanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6619 66.19%
Caco-2 + 0.6471 64.71%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.5830 58.30%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8868 88.68%
OATP1B3 inhibitior + 0.9286 92.86%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.7650 76.50%
P-glycoprotein inhibitior - 0.5056 50.56%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.6599 65.99%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7945 79.45%
CYP3A4 inhibition - 0.9507 95.07%
CYP2C9 inhibition - 0.8491 84.91%
CYP2C19 inhibition - 0.8497 84.97%
CYP2D6 inhibition - 0.8959 89.59%
CYP1A2 inhibition - 0.7759 77.59%
CYP2C8 inhibition - 0.6907 69.07%
CYP inhibitory promiscuity - 0.8451 84.51%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Danger 0.4182 41.82%
Eye corrosion - 0.9830 98.30%
Eye irritation - 0.9892 98.92%
Skin irritation - 0.7412 74.12%
Skin corrosion - 0.9025 90.25%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6639 66.39%
Micronuclear + 0.5400 54.00%
Hepatotoxicity + 0.5806 58.06%
skin sensitisation - 0.8136 81.36%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity + 0.6970 69.70%
Acute Oral Toxicity (c) III 0.6111 61.11%
Estrogen receptor binding + 0.7938 79.38%
Androgen receptor binding + 0.5344 53.44%
Thyroid receptor binding - 0.5721 57.21%
Glucocorticoid receptor binding + 0.7563 75.63%
Aromatase binding + 0.6597 65.97%
PPAR gamma + 0.5174 51.74%
Honey bee toxicity - 0.7253 72.53%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5655 56.55%
Fish aquatic toxicity - 0.5000 50.00%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.72% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.61% 97.25%
CHEMBL2581 P07339 Cathepsin D 94.26% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.60% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 88.94% 91.19%
CHEMBL5103 Q969S8 Histone deacetylase 10 87.70% 90.08%
CHEMBL2413 P32246 C-C chemokine receptor type 1 87.38% 89.50%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.26% 85.14%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.66% 96.47%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.66% 96.77%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.52% 94.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.39% 95.89%
CHEMBL237 P41145 Kappa opioid receptor 85.05% 98.10%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.89% 97.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.16% 91.11%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.03% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.58% 86.33%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 82.79% 98.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.24% 95.50%
CHEMBL5028 O14672 ADAM10 82.00% 97.50%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 81.16% 95.36%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.92% 93.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.91% 82.50%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 80.85% 90.24%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 80.82% 89.05%
CHEMBL4588 P22894 Matrix metalloproteinase 8 80.21% 94.66%

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 76445703
LOTUS LTS0132674
wikiData Q104166811