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[(1S,4E,7R,8E,10S,12E,14S,15S,17R,18S,19S,20S)-20-benzyl-8,10,17,18-tetramethyl-3,6,22-trioxo-2,16-dioxa-21-azatetracyclo[12.8.0.01,19.015,17]docosa-4,8,12-trien-7-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 2f5390ec-05c8-46ae-b05f-81d3f8db0efb
Taxonomy Organoheterocyclic compounds > Isoindoles and derivatives
IUPAC Name [(1S,4E,7R,8E,10S,12E,14S,15S,17R,18S,19S,20S)-20-benzyl-8,10,17,18-tetramethyl-3,6,22-trioxo-2,16-dioxa-21-azatetracyclo[12.8.0.01,19.015,17]docosa-4,8,12-trien-7-yl] acetate
SMILES (Canonical) CC1CC=CC2C3C(O3)(C(C4C2(C(=O)NC4CC5=CC=CC=C5)OC(=O)C=CC(=O)C(C(=C1)C)OC(=O)C)C)C
SMILES (Isomeric) C[C@H]\1C/C=C/[C@H]2[C@H]3[C@](O3)([C@H]([C@@H]4[C@]2(C(=O)N[C@H]4CC5=CC=CC=C5)OC(=O)/C=C/C(=O)[C@@H](/C(=C1)/C)OC(=O)C)C)C
InChI InChI=1S/C32H37NO7/c1-18-10-9-13-23-29-31(5,40-29)20(3)27-24(17-22-11-7-6-8-12-22)33-30(37)32(23,27)39-26(36)15-14-25(35)28(19(2)16-18)38-21(4)34/h6-9,11-16,18,20,23-24,27-29H,10,17H2,1-5H3,(H,33,37)/b13-9+,15-14+,19-16+/t18-,20-,23-,24-,27-,28+,29-,31+,32+/m0/s1
InChI Key GGWOXIDGSYROGX-JTQCMLDWSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H37NO7
Molecular Weight 547.60 g/mol
Exact Mass 547.25700252 g/mol
Topological Polar Surface Area (TPSA) 111.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 3.65
H-Bond Acceptor 7
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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orb3024569
CHEBI:216952
HY-N14569
[(1S,4E,7R,8E,10S,12E,14S,15S,17R,18S,19S,20S)-20-benzyl-8,10,17,18-tetramethyl-3,6,22-trioxo-2,16-dioxa-21-azatetracyclo[12.8.0.01,19.015,17]docosa-4,8,12-trien-7-yl] acetate

2D Structure

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2D Structure of [(1S,4E,7R,8E,10S,12E,14S,15S,17R,18S,19S,20S)-20-benzyl-8,10,17,18-tetramethyl-3,6,22-trioxo-2,16-dioxa-21-azatetracyclo[12.8.0.01,19.015,17]docosa-4,8,12-trien-7-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 + 0.9877 98.77%
Caco-2 - 0.7860 78.60%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Plasma membrane 0.5179 51.79%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8243 82.43%
OATP1B3 inhibitior + 0.9254 92.54%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9776 97.76%
P-glycoprotein inhibitior + 0.8549 85.49%
P-glycoprotein substrate + 0.7120 71.20%
CYP3A4 substrate + 0.7119 71.19%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8729 87.29%
CYP3A4 inhibition - 0.6899 68.99%
CYP2C9 inhibition - 0.7270 72.70%
CYP2C19 inhibition - 0.7035 70.35%
CYP2D6 inhibition - 0.9032 90.32%
CYP1A2 inhibition - 0.7573 75.73%
CYP2C8 inhibition + 0.7483 74.83%
CYP inhibitory promiscuity + 0.8225 82.25%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Danger 0.4405 44.05%
Eye corrosion - 0.9870 98.70%
Eye irritation - 0.9426 94.26%
Skin irritation - 0.7637 76.37%
Skin corrosion - 0.9301 93.01%
Ames mutagenesis + 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8343 83.43%
Micronuclear + 0.7800 78.00%
Hepatotoxicity + 0.5262 52.62%
skin sensitisation - 0.8009 80.09%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.6009 60.09%
Acute Oral Toxicity (c) III 0.3370 33.70%
Estrogen receptor binding + 0.7116 71.16%
Androgen receptor binding + 0.7004 70.04%
Thyroid receptor binding + 0.6096 60.96%
Glucocorticoid receptor binding + 0.7657 76.57%
Aromatase binding + 0.5491 54.91%
PPAR gamma + 0.7191 71.91%
Honey bee toxicity - 0.6808 68.08%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9401 94.01%

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 98.46% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.80% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.51% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.18% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.49% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.88% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.73% 94.45%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 88.18% 95.50%
CHEMBL3401 O75469 Pregnane X receptor 86.74% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.69% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.65% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.59% 94.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 82.53% 97.64%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.09% 89.00%
CHEMBL221 P23219 Cyclooxygenase-1 80.99% 90.17%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 80.48% 94.62%

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 139587386
LOTUS LTS0004063
wikiData Q77564840