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CID 146684775

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 cdf956c7-4c36-4674-b197-453c2c574e3c
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (5R,8S,11R,12S,15S,18S,19S,22R)-8,15-bis[(4-hydroxyphenyl)methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-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/C55H69N7O14/c1-30(26-31(2)45(76-8)29-36-12-10-9-11-13-36)14-23-41-32(3)48(66)58-42(54(72)73)24-25-46(65)62(7)35(6)51(69)56-34(5)50(68)60-44(28-38-17-21-40(64)22-18-38)53(71)61-47(55(74)75)33(4)49(67)59-43(52(70)57-41)27-37-15-19-39(63)20-16-37/h9-23,26,31-34,41-45,47,63-64H,6,24-25,27-29H2,1-5,7-8H3,(H,56,69)(H,57,70)(H,58,66)(H,59,67)(H,60,68)(H,61,71)(H,72,73)(H,74,75)/b23-14+,30-26+/t31-,32-,33-,34+,41-,42+,43-,44-,45-,47+/m0/s1
InChI Key PGLPSVMYGXSNBK-KQTAPMBTSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C55H69N7O14
Molecular Weight 1052.20 g/mol
Exact Mass 1051.49024990 g/mol
Topological Polar Surface Area (TPSA) 319.00 Ų
XlogP 4.60
Atomic LogP (AlogP) 2.42
H-Bond Acceptor 12
H-Bond Donor 10
Rotatable Bonds 13

Synonyms

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DTXSID501047490

2D Structure

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2D Structure of CID 146684775

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6064 60.64%
Caco-2 - 0.8642 86.42%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.7180 71.80%
OATP2B1 inhibitior - 0.7159 71.59%
OATP1B1 inhibitior + 0.8257 82.57%
OATP1B3 inhibitior + 0.9075 90.75%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9039 90.39%
BSEP inhibitior + 0.9180 91.80%
P-glycoprotein inhibitior + 0.7463 74.63%
P-glycoprotein substrate + 0.8424 84.24%
CYP3A4 substrate + 0.7320 73.20%
CYP2C9 substrate + 0.5742 57.42%
CYP2D6 substrate - 0.8688 86.88%
CYP3A4 inhibition + 0.6789 67.89%
CYP2C9 inhibition - 0.7096 70.96%
CYP2C19 inhibition - 0.7024 70.24%
CYP2D6 inhibition - 0.8735 87.35%
CYP1A2 inhibition - 0.8092 80.92%
CYP2C8 inhibition + 0.7625 76.25%
CYP inhibitory promiscuity - 0.5714 57.14%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.5860 58.60%
Eye corrosion - 0.9869 98.69%
Eye irritation - 0.9007 90.07%
Skin irritation - 0.7787 77.87%
Skin corrosion - 0.9298 92.98%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7097 70.97%
Micronuclear + 0.8000 80.00%
Hepatotoxicity + 0.5014 50.14%
skin sensitisation - 0.8711 87.11%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.8434 84.34%
Acute Oral Toxicity (c) III 0.5961 59.61%
Estrogen receptor binding + 0.7896 78.96%
Androgen receptor binding + 0.7798 77.98%
Thyroid receptor binding + 0.6366 63.66%
Glucocorticoid receptor binding + 0.6707 67.07%
Aromatase binding + 0.5847 58.47%
PPAR gamma + 0.7907 79.07%
Honey bee toxicity - 0.6922 69.22%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9373 93.73%

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 99.83% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.30% 96.09%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 97.18% 91.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.20% 95.56%
CHEMBL4072 P07858 Cathepsin B 95.15% 93.67%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.64% 90.08%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.58% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.12% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.64% 86.33%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 91.10% 97.64%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.90% 91.11%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 90.31% 90.93%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 89.73% 97.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.69% 95.89%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 89.07% 95.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.48% 99.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.34% 85.14%
CHEMBL1951 P21397 Monoamine oxidase A 88.22% 91.49%
CHEMBL1255126 O15151 Protein Mdm4 82.11% 90.20%
CHEMBL1937 Q92769 Histone deacetylase 2 82.00% 94.75%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.36% 97.14%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 81.10% 93.10%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.87% 93.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.60% 90.71%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 80.49% 92.67%

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 146684775
LOTUS LTS0226245
wikiData Q104246687