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18-(6-Acetyloxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-15-[3-(diaminomethylideneamino)propyl]-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-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 4c28c3b1-71ce-451c-b887-a5468f8015fa
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name 18-(6-acetyloxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-15-[3-(diaminomethylideneamino)propyl]-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C50H74N10O13/c1-26(2)23-38-47(68)59-41(49(71)72)30(6)43(64)56-36(17-14-22-53-50(51)52)46(67)55-35(19-18-27(3)24-28(4)39(73-33(9)61)25-34-15-12-11-13-16-34)29(5)42(63)57-37(48(69)70)20-21-40(62)60(10)32(8)45(66)54-31(7)44(65)58-38/h11-13,15-16,18-19,24,26,28-31,35-39,41H,8,14,17,20-23,25H2,1-7,9-10H3,(H,54,66)(H,55,67)(H,56,64)(H,57,63)(H,58,65)(H,59,68)(H,69,70)(H,71,72)(H4,51,52,53)
InChI Key DDMJZWZMKZNCTP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C50H74N10O13
Molecular Weight 1023.20 g/mol
Exact Mass 1022.54368245 g/mol
Topological Polar Surface Area (TPSA) 360.00 Ų
XlogP 2.30
Atomic LogP (AlogP) 0.54
H-Bond Acceptor 12
H-Bond Donor 10
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 18-(6-Acetyloxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-15-[3-(diaminomethylideneamino)propyl]-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-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 - 0.5298 52.98%
Caco-2 - 0.8642 86.42%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.5990 59.90%
OATP2B1 inhibitior - 0.8548 85.48%
OATP1B1 inhibitior + 0.8217 82.17%
OATP1B3 inhibitior + 0.9241 92.41%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9211 92.11%
P-glycoprotein inhibitior + 0.7460 74.60%
P-glycoprotein substrate + 0.8656 86.56%
CYP3A4 substrate + 0.7395 73.95%
CYP2C9 substrate - 0.6215 62.15%
CYP2D6 substrate - 0.8724 87.24%
CYP3A4 inhibition - 0.8003 80.03%
CYP2C9 inhibition - 0.7248 72.48%
CYP2C19 inhibition - 0.6961 69.61%
CYP2D6 inhibition - 0.8881 88.81%
CYP1A2 inhibition - 0.7609 76.09%
CYP2C8 inhibition + 0.7829 78.29%
CYP inhibitory promiscuity - 0.9409 94.09%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.6069 60.69%
Eye corrosion - 0.9821 98.21%
Eye irritation - 0.9004 90.04%
Skin irritation - 0.7602 76.02%
Skin corrosion - 0.9179 91.79%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7140 71.40%
Micronuclear + 0.7900 79.00%
Hepatotoxicity + 0.6389 63.89%
skin sensitisation - 0.8275 82.75%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.6781 67.81%
Acute Oral Toxicity (c) I 0.8102 81.02%
Estrogen receptor binding + 0.7451 74.51%
Androgen receptor binding + 0.7346 73.46%
Thyroid receptor binding + 0.6530 65.30%
Glucocorticoid receptor binding + 0.6511 65.11%
Aromatase binding + 0.6685 66.85%
PPAR gamma + 0.7918 79.18%
Honey bee toxicity - 0.6779 67.79%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.8531 85.31%

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 99.96% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.85% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.34% 96.09%
CHEMBL4072 P07858 Cathepsin B 97.82% 93.67%
CHEMBL3837 P07711 Cathepsin L 97.74% 96.61%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.62% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.25% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.67% 91.11%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 94.44% 97.64%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.81% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.37% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.12% 95.89%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 88.79% 91.71%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.16% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.65% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.90% 97.09%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.88% 93.00%
CHEMBL1255126 O15151 Protein Mdm4 85.63% 90.20%
CHEMBL4644 P41968 Melanocortin receptor 3 82.32% 99.52%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.20% 96.47%
CHEMBL2535 P11166 Glucose transporter 82.08% 98.75%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.39% 100.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.46% 90.08%
CHEMBL1937 Q92769 Histone deacetylase 2 80.46% 94.75%

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 72738891
LOTUS LTS0064131
wikiData Q105103728