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Chrondramide 13E

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 549ff3ad-2fd2-40c3-b04e-a4a94e0f4ee0
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (7R,10S,13S,15Z,17S,18R)-4-(3-bromo-4-hydroxyphenyl)-18-ethyl-7-(1H-indol-3-ylmethyl)-8,10,13,15,17-pentamethyl-1-oxa-5,8,11-triazacyclooctadec-15-ene-2,6,9,12-tetrone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H45BrN4O6/c1-7-32-21(3)14-20(2)15-22(4)34(44)39-23(5)36(46)41(6)30(17-25-19-38-28-11-9-8-10-26(25)28)35(45)40-29(18-33(43)47-32)24-12-13-31(42)27(37)16-24/h8-14,16,19,21-23,29-30,32,38,42H,7,15,17-18H2,1-6H3,(H,39,44)(H,40,45)/b20-14-/t21-,22-,23-,29?,30+,32+/m0/s1
InChI Key DFOJMCFNHSDGNF-DCNVGBKBSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C36H45BrN4O6
Molecular Weight 709.70 g/mol
Exact Mass 708.25225 g/mol
Topological Polar Surface Area (TPSA) 141.00 Ų
XlogP 5.50
Atomic LogP (AlogP) 5.70
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Chrondramide 13E

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9907 99.07%
Caco-2 - 0.8305 83.05%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.3891 38.91%
OATP2B1 inhibitior + 0.5746 57.46%
OATP1B1 inhibitior + 0.8034 80.34%
OATP1B3 inhibitior + 0.9174 91.74%
MATE1 inhibitior - 0.8035 80.35%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9922 99.22%
P-glycoprotein inhibitior + 0.8387 83.87%
P-glycoprotein substrate + 0.6879 68.79%
CYP3A4 substrate + 0.7149 71.49%
CYP2C9 substrate - 0.6095 60.95%
CYP2D6 substrate - 0.8216 82.16%
CYP3A4 inhibition - 0.5424 54.24%
CYP2C9 inhibition - 0.6468 64.68%
CYP2C19 inhibition - 0.6028 60.28%
CYP2D6 inhibition - 0.8693 86.93%
CYP1A2 inhibition - 0.7116 71.16%
CYP2C8 inhibition + 0.6915 69.15%
CYP inhibitory promiscuity + 0.6095 60.95%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7610 76.10%
Carcinogenicity (trinary) Non-required 0.4247 42.47%
Eye corrosion - 0.9856 98.56%
Eye irritation - 0.9397 93.97%
Skin irritation - 0.7786 77.86%
Skin corrosion - 0.9278 92.78%
Ames mutagenesis - 0.5108 51.08%
Human Ether-a-go-go-Related Gene inhibition + 0.7635 76.35%
Micronuclear + 0.8000 80.00%
Hepatotoxicity - 0.5875 58.75%
skin sensitisation - 0.8560 85.60%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.9169 91.69%
Acute Oral Toxicity (c) III 0.5456 54.56%
Estrogen receptor binding + 0.8229 82.29%
Androgen receptor binding + 0.6996 69.96%
Thyroid receptor binding + 0.6371 63.71%
Glucocorticoid receptor binding + 0.7929 79.29%
Aromatase binding + 0.5662 56.62%
PPAR gamma + 0.7864 78.64%
Honey bee toxicity - 0.7622 76.22%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.9949 99.49%

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 99.38% 91.11%
CHEMBL2581 P07339 Cathepsin D 99.06% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.43% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.44% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.95% 96.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 95.57% 90.08%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.50% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.36% 97.09%
CHEMBL1951 P21397 Monoamine oxidase A 92.99% 91.49%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.76% 97.25%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 90.53% 89.62%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.19% 94.00%
CHEMBL3310 Q96DB2 Histone deacetylase 11 89.04% 88.56%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 87.08% 96.39%
CHEMBL255 P29275 Adenosine A2b receptor 86.98% 98.59%
CHEMBL3401 O75469 Pregnane X receptor 86.91% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.43% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.01% 85.14%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 85.86% 90.71%
CHEMBL321 P14780 Matrix metalloproteinase 9 85.64% 92.12%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 84.81% 96.37%
CHEMBL1949 P62937 Cyclophilin A 83.79% 98.57%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.94% 92.94%
CHEMBL3192 Q9BY41 Histone deacetylase 8 82.04% 93.99%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.03% 93.03%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.86% 95.89%
CHEMBL2996 Q05655 Protein kinase C delta 81.53% 97.79%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 81.50% 82.38%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.42% 95.71%
CHEMBL4208 P20618 Proteasome component C5 81.17% 90.00%
CHEMBL4530 P00488 Coagulation factor XIII 81.06% 96.00%
CHEMBL2535 P11166 Glucose transporter 80.97% 98.75%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.49% 92.62%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 80.17% 91.71%

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 139588620
LOTUS LTS0009466
wikiData Q104978131