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[(1R,2S,3S,5R,6R,8S,10R,12R,13S,14S,16R,17S,18R,19S)-19-benzyl-6-hydroxy-6,8,16,17-tetramethyl-7,21-dioxo-4,11,15-trioxa-20-azahexacyclo[11.8.0.01,18.03,5.010,12.014,16]henicosan-2-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 91f26110-e3ce-4ba4-b310-febe9b1ae7bc
Taxonomy Organoheterocyclic compounds > Isoindoles and derivatives
IUPAC Name [(1R,2S,3S,5R,6R,8S,10R,12R,13S,14S,16R,17S,18R,19S)-19-benzyl-6-hydroxy-6,8,16,17-tetramethyl-7,21-dioxo-4,11,15-trioxa-20-azahexacyclo[11.8.0.01,18.03,5.010,12.014,16]henicosan-2-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H37NO8/c1-13-11-18-21(37-18)20-24-29(5,39-24)14(2)19-17(12-16-9-7-6-8-10-16)31-27(34)30(19,20)26(36-15(3)32)22-25(38-22)28(4,35)23(13)33/h6-10,13-14,17-22,24-26,35H,11-12H2,1-5H3,(H,31,34)/t13-,14-,17-,18+,19-,20-,21-,22+,24-,25+,26+,28-,29+,30+/m0/s1
InChI Key DMPLSVXMELJNKE-PMAFVXSWSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C30H37NO8
Molecular Weight 539.60 g/mol
Exact Mass 539.25191714 g/mol
Topological Polar Surface Area (TPSA) 130.00 Ų
XlogP 1.60
Atomic LogP (AlogP) 1.58
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,2S,3S,5R,6R,8S,10R,12R,13S,14S,16R,17S,18R,19S)-19-benzyl-6-hydroxy-6,8,16,17-tetramethyl-7,21-dioxo-4,11,15-trioxa-20-azahexacyclo[11.8.0.01,18.03,5.010,12.014,16]henicosan-2-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 + 0.8985 89.85%
Caco-2 - 0.7485 74.85%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Plasma membrane 0.3767 37.67%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8535 85.35%
OATP1B3 inhibitior + 0.9146 91.46%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9108 91.08%
P-glycoprotein inhibitior - 0.4316 43.16%
P-glycoprotein substrate + 0.6214 62.14%
CYP3A4 substrate + 0.6920 69.20%
CYP2C9 substrate - 0.8103 81.03%
CYP2D6 substrate - 0.8356 83.56%
CYP3A4 inhibition - 0.7702 77.02%
CYP2C9 inhibition - 0.8409 84.09%
CYP2C19 inhibition - 0.8521 85.21%
CYP2D6 inhibition - 0.9256 92.56%
CYP1A2 inhibition - 0.9068 90.68%
CYP2C8 inhibition + 0.6677 66.77%
CYP inhibitory promiscuity - 0.5577 55.77%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Danger 0.4273 42.73%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.9484 94.84%
Skin irritation - 0.7749 77.49%
Skin corrosion - 0.9301 93.01%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4397 43.97%
Micronuclear + 0.8000 80.00%
Hepatotoxicity + 0.5403 54.03%
skin sensitisation - 0.8465 84.65%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity + 0.4741 47.41%
Acute Oral Toxicity (c) I 0.4553 45.53%
Estrogen receptor binding + 0.7490 74.90%
Androgen receptor binding + 0.6460 64.60%
Thyroid receptor binding + 0.5777 57.77%
Glucocorticoid receptor binding + 0.7154 71.54%
Aromatase binding + 0.6488 64.88%
PPAR gamma + 0.7151 71.51%
Honey bee toxicity - 0.7184 71.84%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.7345 73.45%

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 98.42% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.81% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.16% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.99% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.81% 85.14%
CHEMBL221 P23219 Cyclooxygenase-1 94.27% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.95% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.27% 95.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 89.16% 95.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.10% 97.09%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 86.15% 94.62%
CHEMBL340 P08684 Cytochrome P450 3A4 85.50% 91.19%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.32% 97.25%
CHEMBL3401 O75469 Pregnane X receptor 83.72% 94.73%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.99% 99.23%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.88% 93.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.67% 94.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 81.66% 97.64%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 81.53% 94.08%
CHEMBL2996 Q05655 Protein kinase C delta 80.40% 97.79%
CHEMBL4523377 Q86WV6 Stimulator of interferon genes protein 80.36% 95.48%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.07% 97.28%

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.
There are no matching plants.

Cross-Links

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PubChem 162863871
LOTUS LTS0041958
wikiData Q104985256