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2-[10,13-Di(butan-2-yl)-12,14-dihydroxy-1-oxido-11-oxo-2,9-dioxa-12-aza-1-azoniatricyclo[8.4.0.03,8]tetradec-13-en-6-yl]-3,6-dihydroxy-5-(4-hydroxycyclohexyl)cyclohexa-2,5-diene-1,4-dione

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 901304ca-cee4-45b0-851c-71a9e6239367
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
IUPAC Name 2-[10,13-di(butan-2-yl)-12,14-dihydroxy-1-oxido-11-oxo-2,9-dioxa-12-aza-1-azoniatricyclo[8.4.0.03,8]tetradec-13-en-6-yl]-3,6-dihydroxy-5-(4-hydroxycyclohexyl)cyclohexa-2,5-diene-1,4-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H42N2O11/c1-5-14(3)23-28(38)32(41)30(15(4)6-2,29(39)31(23)40)42-20-13-17(9-12-19(20)43-32)22-26(36)24(34)21(25(35)27(22)37)16-7-10-18(33)11-8-16/h14-20,33-34,37-38,40H,5-13H2,1-4H3
InChI Key RDQWOHGGTODNJU-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C30H42N2O11
Molecular Weight 606.70 g/mol
Exact Mass 606.27886016 g/mol
Topological Polar Surface Area (TPSA) 192.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 3.87
H-Bond Acceptor 11
H-Bond Donor 5
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[10,13-Di(butan-2-yl)-12,14-dihydroxy-1-oxido-11-oxo-2,9-dioxa-12-aza-1-azoniatricyclo[8.4.0.03,8]tetradec-13-en-6-yl]-3,6-dihydroxy-5-(4-hydroxycyclohexyl)cyclohexa-2,5-diene-1,4-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7663 76.63%
Caco-2 - 0.8228 82.28%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.4381 43.81%
OATP2B1 inhibitior - 0.7135 71.35%
OATP1B1 inhibitior + 0.8650 86.50%
OATP1B3 inhibitior + 0.9339 93.39%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8702 87.02%
BSEP inhibitior - 0.5223 52.23%
P-glycoprotein inhibitior + 0.6483 64.83%
P-glycoprotein substrate + 0.5399 53.99%
CYP3A4 substrate + 0.6633 66.33%
CYP2C9 substrate - 0.6018 60.18%
CYP2D6 substrate - 0.8812 88.12%
CYP3A4 inhibition + 0.5863 58.63%
CYP2C9 inhibition - 0.6778 67.78%
CYP2C19 inhibition - 0.6306 63.06%
CYP2D6 inhibition - 0.8619 86.19%
CYP1A2 inhibition - 0.7082 70.82%
CYP2C8 inhibition + 0.4571 45.71%
CYP inhibitory promiscuity - 0.6166 61.66%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.4398 43.98%
Eye corrosion - 0.9774 97.74%
Eye irritation - 0.9123 91.23%
Skin irritation - 0.7535 75.35%
Skin corrosion - 0.9103 91.03%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4330 43.30%
Micronuclear + 0.7600 76.00%
Hepatotoxicity + 0.5375 53.75%
skin sensitisation - 0.8264 82.64%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity + 0.5647 56.47%
Acute Oral Toxicity (c) III 0.5889 58.89%
Estrogen receptor binding + 0.7562 75.62%
Androgen receptor binding + 0.7364 73.64%
Thyroid receptor binding + 0.5135 51.35%
Glucocorticoid receptor binding + 0.6536 65.36%
Aromatase binding + 0.6933 69.33%
PPAR gamma + 0.6381 63.81%
Honey bee toxicity - 0.8069 80.69%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.8771 87.71%

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
CHEMBL5697 Q9GZT9 Egl nine homolog 1 96.34% 93.40%
CHEMBL2581 P07339 Cathepsin D 96.10% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.95% 96.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 94.56% 96.38%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 93.68% 96.77%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.16% 94.45%
CHEMBL204 P00734 Thrombin 92.74% 96.01%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.17% 97.09%
CHEMBL4588 P22894 Matrix metalloproteinase 8 90.90% 94.66%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.15% 93.56%
CHEMBL226 P30542 Adenosine A1 receptor 88.27% 95.93%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.76% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.42% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.86% 91.11%
CHEMBL340 P08684 Cytochrome P450 3A4 86.51% 91.19%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.33% 85.14%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.30% 92.88%
CHEMBL1978 P11511 Cytochrome P450 19A1 84.66% 91.76%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.87% 95.71%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.79% 97.25%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.72% 90.71%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.66% 96.47%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.61% 93.03%
CHEMBL5203 P33316 dUTP pyrophosphatase 82.30% 99.18%
CHEMBL3922 P50579 Methionine aminopeptidase 2 82.27% 97.28%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.84% 96.90%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.67% 89.00%
CHEMBL1871 P10275 Androgen Receptor 81.36% 96.43%
CHEMBL221 P23219 Cyclooxygenase-1 80.75% 90.17%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 80.71% 83.57%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 80.61% 90.24%

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 163192381
LOTUS LTS0152867
wikiData Q104196501