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15-[3-(Diaminomethylideneamino)propyl]-18-(6-hydroxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-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 f2ff12fe-9504-4985-97fd-a89cb4fb89fc
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name 15-[3-(diaminomethylideneamino)propyl]-18-(6-hydroxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-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/C48H72N10O12/c1-25(2)22-36-45(66)57-39(47(69)70)29(6)41(62)54-34(16-13-21-51-48(49)50)44(65)53-33(18-17-26(3)23-27(4)37(59)24-32-14-11-10-12-15-32)28(5)40(61)55-35(46(67)68)19-20-38(60)58(9)31(8)43(64)52-30(7)42(63)56-36/h10-12,14-15,17-18,23,25,27-30,33-37,39,59H,8,13,16,19-22,24H2,1-7,9H3,(H,52,64)(H,53,65)(H,54,62)(H,55,61)(H,56,63)(H,57,66)(H,67,68)(H,69,70)(H4,49,50,51)
InChI Key IYDKWWDUBYWQGF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H72N10O12
Molecular Weight 981.10 g/mol
Exact Mass 980.53311777 g/mol
Topological Polar Surface Area (TPSA) 354.00 Ų
XlogP 1.80
Atomic LogP (AlogP) -0.04
H-Bond Acceptor 11
H-Bond Donor 11
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 15-[3-(Diaminomethylideneamino)propyl]-18-(6-hydroxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-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 - 0.5129 51.29%
Caco-2 - 0.8649 86.49%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.6007 60.07%
OATP2B1 inhibitior - 0.8549 85.49%
OATP1B1 inhibitior + 0.8210 82.10%
OATP1B3 inhibitior + 0.9223 92.23%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8902 89.02%
P-glycoprotein inhibitior + 0.7433 74.33%
P-glycoprotein substrate + 0.8672 86.72%
CYP3A4 substrate + 0.7299 72.99%
CYP2C9 substrate - 0.8071 80.71%
CYP2D6 substrate - 0.8586 85.86%
CYP3A4 inhibition - 0.8322 83.22%
CYP2C9 inhibition - 0.7490 74.90%
CYP2C19 inhibition - 0.7209 72.09%
CYP2D6 inhibition - 0.8945 89.45%
CYP1A2 inhibition - 0.7733 77.33%
CYP2C8 inhibition + 0.7509 75.09%
CYP inhibitory promiscuity - 0.9694 96.94%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.6057 60.57%
Eye corrosion - 0.9825 98.25%
Eye irritation - 0.9014 90.14%
Skin irritation - 0.7589 75.89%
Skin corrosion - 0.9163 91.63%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6455 64.55%
Micronuclear + 0.7900 79.00%
Hepatotoxicity + 0.5837 58.37%
skin sensitisation - 0.8243 82.43%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.8079 80.79%
Acute Oral Toxicity (c) I 0.7542 75.42%
Estrogen receptor binding + 0.7596 75.96%
Androgen receptor binding + 0.7385 73.85%
Thyroid receptor binding + 0.6402 64.02%
Glucocorticoid receptor binding + 0.6338 63.38%
Aromatase binding + 0.6306 63.06%
PPAR gamma + 0.7925 79.25%
Honey bee toxicity - 0.7150 71.50%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.8328 83.28%

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 99.84% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.32% 96.09%
CHEMBL4072 P07858 Cathepsin B 97.08% 93.67%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.63% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.47% 86.33%
CHEMBL3837 P07711 Cathepsin L 93.77% 96.61%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 93.55% 97.64%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.35% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.66% 99.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.29% 90.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.97% 95.89%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.81% 96.47%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.70% 93.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.06% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.47% 97.09%
CHEMBL2535 P11166 Glucose transporter 85.92% 98.75%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.67% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.16% 95.89%
CHEMBL1255126 O15151 Protein Mdm4 84.95% 90.20%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 84.84% 91.71%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.96% 90.08%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.54% 100.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.17% 93.03%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.04% 100.00%

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 162994948
LOTUS LTS0118967
wikiData Q104169251