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9-[4-(Diaminomethylideneamino)butyl]-2-ethylidene-12-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-1,4,8,11,15-pentazacyclononadecane-5,16-dicarboxylic acid

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 b4fdcb01-2e1b-4dba-90c1-3e98b786365f
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name 9-[4-(diaminomethylideneamino)butyl]-2-ethylidene-12-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-1,4,8,11,15-pentazacyclononadecane-5,16-dicarboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H62N8O10/c1-8-32-39(55)49-35(41(58)59)27(5)37(53)47-30(16-12-13-21-45-42(43)44)38(54)46-29(26(4)36(52)48-31(40(56)57)19-20-34(51)50(32)6)18-17-24(2)22-25(3)33(60-7)23-28-14-10-9-11-15-28/h8-11,14-15,17-18,22,25-27,29-31,33,35H,12-13,16,19-21,23H2,1-7H3,(H,46,54)(H,47,53)(H,48,52)(H,49,55)(H,56,57)(H,58,59)(H4,43,44,45)
InChI Key YCFHEUGHSRSOFR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H62N8O10
Molecular Weight 839.00 g/mol
Exact Mass 838.45889020 g/mol
Topological Polar Surface Area (TPSA) 285.00 Ų
XlogP 2.10
Atomic LogP (AlogP) 1.36
H-Bond Acceptor 9
H-Bond Donor 8
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 9-[4-(Diaminomethylideneamino)butyl]-2-ethylidene-12-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-1,4,8,11,15-pentazacyclononadecane-5,16-dicarboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6707 67.07%
Caco-2 - 0.8658 86.58%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.7232 72.32%
OATP2B1 inhibitior - 0.7059 70.59%
OATP1B1 inhibitior + 0.8224 82.24%
OATP1B3 inhibitior + 0.9270 92.70%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.7931 79.31%
P-glycoprotein inhibitior + 0.7510 75.10%
P-glycoprotein substrate + 0.8713 87.13%
CYP3A4 substrate + 0.7277 72.77%
CYP2C9 substrate - 0.5779 57.79%
CYP2D6 substrate - 0.8830 88.30%
CYP3A4 inhibition - 0.9374 93.74%
CYP2C9 inhibition - 0.7699 76.99%
CYP2C19 inhibition - 0.7813 78.13%
CYP2D6 inhibition - 0.8947 89.47%
CYP1A2 inhibition - 0.7518 75.18%
CYP2C8 inhibition + 0.7434 74.34%
CYP inhibitory promiscuity - 0.9563 95.63%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6105 61.05%
Eye corrosion - 0.9846 98.46%
Eye irritation - 0.9130 91.30%
Skin irritation - 0.7622 76.22%
Skin corrosion - 0.9246 92.46%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3789 37.89%
Micronuclear + 0.7900 79.00%
Hepatotoxicity - 0.5250 52.50%
skin sensitisation - 0.8376 83.76%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.7352 73.52%
Acute Oral Toxicity (c) I 0.5635 56.35%
Estrogen receptor binding + 0.8263 82.63%
Androgen receptor binding + 0.7237 72.37%
Thyroid receptor binding + 0.6095 60.95%
Glucocorticoid receptor binding + 0.7076 70.76%
Aromatase binding + 0.6259 62.59%
PPAR gamma + 0.7731 77.31%
Honey bee toxicity - 0.6985 69.85%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.7081 70.81%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.78% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.63% 96.09%
CHEMBL2581 P07339 Cathepsin D 99.51% 98.95%
CHEMBL4072 P07858 Cathepsin B 98.79% 93.67%
CHEMBL3837 P07711 Cathepsin L 97.38% 96.61%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.87% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.60% 91.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 94.38% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.56% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.51% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.46% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.40% 95.89%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 91.78% 97.64%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 88.98% 91.71%
CHEMBL2535 P11166 Glucose transporter 87.97% 98.75%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.99% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.24% 97.09%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.60% 93.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.86% 96.47%
CHEMBL2093869 P05106 Integrin alpha-IIb/beta-3 82.69% 95.42%
CHEMBL221 P23219 Cyclooxygenase-1 82.35% 90.17%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 81.95% 89.67%
CHEMBL1255126 O15151 Protein Mdm4 81.62% 90.20%

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 85212144
LOTUS LTS0244729
wikiData Q104201558