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[(1R,2R,3E,5R,7R,9R,11R,12S,13S,15R,16R,17R,18R)-18-benzyl-5-hydroxy-5,7,15,16-tetramethyl-6,20-dioxo-10,14-dioxa-19-azapentacyclo[10.8.0.01,17.09,11.013,15]icos-3-en-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 22ff13a0-07dd-45d7-ada5-5e2bb400cc06
Taxonomy Organoheterocyclic compounds > Isoindoles and derivatives
IUPAC Name [(1R,2R,3E,5R,7R,9R,11R,12S,13S,15R,16R,17R,18R)-18-benzyl-5-hydroxy-5,7,15,16-tetramethyl-6,20-dioxo-10,14-dioxa-19-azapentacyclo[10.8.0.01,17.09,11.013,15]icos-3-en-2-yl] acetate
SMILES (Canonical) CC1CC2C(O2)C3C4C(O4)(C(C5C3(C(C=CC(C1=O)(C)O)OC(=O)C)C(=O)NC5CC6=CC=CC=C6)C)C
SMILES (Isomeric) C[C@@H]1C[C@@H]2[C@H](O2)[C@H]3[C@H]4[C@](O4)([C@@H]([C@@H]5[C@@]3([C@@H](/C=C/[C@@](C1=O)(C)O)OC(=O)C)C(=O)N[C@@H]5CC6=CC=CC=C6)C)C
InChI InChI=1S/C30H37NO7/c1-15-13-20-24(37-20)23-26-29(5,38-26)16(2)22-19(14-18-9-7-6-8-10-18)31-27(34)30(22,23)21(36-17(3)32)11-12-28(4,35)25(15)33/h6-12,15-16,19-24,26,35H,13-14H2,1-5H3,(H,31,34)/b12-11+/t15-,16-,19-,20-,21-,22+,23+,24+,26+,28-,29-,30-/m1/s1
InChI Key KHJAUVJHBOZECO-HKXQFQTHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H37NO7
Molecular Weight 523.60 g/mol
Exact Mass 523.25700252 g/mol
Topological Polar Surface Area (TPSA) 118.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 2.37
H-Bond Acceptor 7
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,2R,3E,5R,7R,9R,11R,12S,13S,15R,16R,17R,18R)-18-benzyl-5-hydroxy-5,7,15,16-tetramethyl-6,20-dioxo-10,14-dioxa-19-azapentacyclo[10.8.0.01,17.09,11.013,15]icos-3-en-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 + 0.9378 93.78%
Caco-2 - 0.7145 71.45%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Plasma membrane 0.5263 52.63%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8518 85.18%
OATP1B3 inhibitior + 0.9135 91.35%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9358 93.58%
P-glycoprotein inhibitior - 0.4516 45.16%
P-glycoprotein substrate + 0.6456 64.56%
CYP3A4 substrate + 0.7042 70.42%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8534 85.34%
CYP3A4 inhibition - 0.7523 75.23%
CYP2C9 inhibition - 0.8358 83.58%
CYP2C19 inhibition - 0.8448 84.48%
CYP2D6 inhibition - 0.9295 92.95%
CYP1A2 inhibition - 0.9193 91.93%
CYP2C8 inhibition + 0.6141 61.41%
CYP inhibitory promiscuity - 0.5223 52.23%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Danger 0.5063 50.63%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9547 95.47%
Skin irritation - 0.7643 76.43%
Skin corrosion - 0.9286 92.86%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6481 64.81%
Micronuclear + 0.8100 81.00%
Hepatotoxicity - 0.5347 53.47%
skin sensitisation - 0.8340 83.40%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.6890 68.90%
Acute Oral Toxicity (c) I 0.4972 49.72%
Estrogen receptor binding + 0.7201 72.01%
Androgen receptor binding + 0.6676 66.76%
Thyroid receptor binding + 0.6311 63.11%
Glucocorticoid receptor binding + 0.7876 78.76%
Aromatase binding + 0.6657 66.57%
PPAR gamma + 0.6961 69.61%
Honey bee toxicity - 0.6981 69.81%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.8658 86.58%

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 98.34% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.78% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.60% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.70% 85.14%
CHEMBL2581 P07339 Cathepsin D 96.65% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.79% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.93% 95.56%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 87.37% 94.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.71% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 85.97% 90.17%
CHEMBL3401 O75469 Pregnane X receptor 85.36% 94.73%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.82% 95.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.35% 94.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.17% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.09% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.04% 95.89%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 80.13% 97.64%

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 162891346
LOTUS LTS0208101
wikiData Q105141173