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[(3R)-4-acetyloxy-1-[(2S,3S)-3-[[4-(2-benzamidoethyl)phenoxy]methyl]-2-methyloxiran-2-yl]-4-methylpentan-3-yl] acetate

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 97271d4f-5a27-488c-a0bd-a0c1e2bdb083
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzamides
IUPAC Name [(3R)-4-acetyloxy-1-[(2S,3S)-3-[[4-(2-benzamidoethyl)phenoxy]methyl]-2-methyloxiran-2-yl]-4-methylpentan-3-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H37NO7/c1-20(31)35-25(28(3,4)36-21(2)32)15-17-29(5)26(37-29)19-34-24-13-11-22(12-14-24)16-18-30-27(33)23-9-7-6-8-10-23/h6-14,25-26H,15-19H2,1-5H3,(H,30,33)/t25-,26+,29+/m1/s1
InChI Key NOVLFFMRABKFQF-ALTZYDRJSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C29H37NO7
Molecular Weight 511.60 g/mol
Exact Mass 511.25700252 g/mol
Topological Polar Surface Area (TPSA) 103.00 Ų
XlogP 4.20
Atomic LogP (AlogP) 4.25
H-Bond Acceptor 7
H-Bond Donor 1
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3R)-4-acetyloxy-1-[(2S,3S)-3-[[4-(2-benzamidoethyl)phenoxy]methyl]-2-methyloxiran-2-yl]-4-methylpentan-3-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9817 98.17%
Caco-2 - 0.7844 78.44%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.6146 61.46%
OATP2B1 inhibitior - 0.8582 85.82%
OATP1B1 inhibitior + 0.8939 89.39%
OATP1B3 inhibitior + 0.9280 92.80%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.9946 99.46%
P-glycoprotein inhibitior + 0.8735 87.35%
P-glycoprotein substrate + 0.7740 77.40%
CYP3A4 substrate + 0.7158 71.58%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8264 82.64%
CYP3A4 inhibition + 0.7361 73.61%
CYP2C9 inhibition - 0.6785 67.85%
CYP2C19 inhibition - 0.5532 55.32%
CYP2D6 inhibition - 0.8069 80.69%
CYP1A2 inhibition - 0.7244 72.44%
CYP2C8 inhibition + 0.7814 78.14%
CYP inhibitory promiscuity - 0.5257 52.57%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8100 81.00%
Carcinogenicity (trinary) Non-required 0.5572 55.72%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9464 94.64%
Skin irritation - 0.7803 78.03%
Skin corrosion - 0.9422 94.22%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7842 78.42%
Micronuclear + 0.5300 53.00%
Hepatotoxicity + 0.5711 57.11%
skin sensitisation - 0.8392 83.92%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.5957 59.57%
Acute Oral Toxicity (c) III 0.6126 61.26%
Estrogen receptor binding + 0.7882 78.82%
Androgen receptor binding + 0.7639 76.39%
Thyroid receptor binding + 0.6129 61.29%
Glucocorticoid receptor binding + 0.7936 79.36%
Aromatase binding + 0.6009 60.09%
PPAR gamma + 0.6992 69.92%
Honey bee toxicity - 0.7620 76.20%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9614 96.14%

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 98.40% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.73% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.67% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.71% 99.17%
CHEMBL2039 P27338 Monoamine oxidase B 95.98% 92.51%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.40% 97.25%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 94.34% 87.67%
CHEMBL2535 P11166 Glucose transporter 93.19% 98.75%
CHEMBL3401 O75469 Pregnane X receptor 92.59% 94.73%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 92.55% 95.17%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 92.49% 94.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.93% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.17% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 89.69% 90.17%
CHEMBL240 Q12809 HERG 88.92% 89.76%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 88.53% 96.67%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 86.82% 89.33%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 86.34% 81.11%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.68% 95.89%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 84.99% 95.71%
CHEMBL3437 Q16853 Amine oxidase, copper containing 84.62% 94.00%
CHEMBL5028 O14672 ADAM10 84.18% 97.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.96% 94.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.44% 93.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.43% 97.14%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.88% 93.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.72% 89.34%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.26% 95.56%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.22% 91.07%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.60% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.56% 94.45%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 80.40% 92.67%

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.
Haplophyllum tuberculatum

Cross-Links

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PubChem 163023277
LOTUS LTS0231464
wikiData Q105182830