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CID 139597972

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 1932af8c-17d5-4886-b2e0-97175ba32c7c
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (5R,8S,11R,12S,15S,18S,19S,22R)-8-[3-(diaminomethylideneamino)propyl]-15-[(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/C52H72N10O13/c1-28(25-29(2)41(75-8)27-34-13-10-9-11-14-34)16-21-37-30(3)44(65)59-39(50(71)72)22-23-42(64)62(7)33(6)47(68)56-32(5)46(67)58-38(15-12-24-55-52(53)54)48(69)61-43(51(73)74)31(4)45(66)60-40(49(70)57-37)26-35-17-19-36(63)20-18-35/h9-11,13-14,16-21,25,29-32,37-41,43,63H,6,12,15,22-24,26-27H2,1-5,7-8H3,(H,56,68)(H,57,70)(H,58,67)(H,59,65)(H,60,66)(H,61,69)(H,71,72)(H,73,74)(H4,53,54,55)/b21-16+,28-25+/t29-,30-,31-,32+,37-,38-,39+,40-,41-,43+/m0/s1
InChI Key YCVNLMLOLNNEKI-GJRPNUFSSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C52H72N10O13
Molecular Weight 1045.20 g/mol
Exact Mass 1044.52803239 g/mol
Topological Polar Surface Area (TPSA) 363.00 Ų
XlogP 2.20
Atomic LogP (AlogP) 0.52
H-Bond Acceptor 12
H-Bond Donor 11
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of CID 139597972

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6575 65.75%
Caco-2 - 0.8662 86.62%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.6528 65.28%
OATP2B1 inhibitior - 0.8551 85.51%
OATP1B1 inhibitior + 0.8165 81.65%
OATP1B3 inhibitior + 0.9275 92.75%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8618 86.18%
P-glycoprotein inhibitior + 0.7458 74.58%
P-glycoprotein substrate + 0.8698 86.98%
CYP3A4 substrate + 0.7437 74.37%
CYP2C9 substrate + 0.5788 57.88%
CYP2D6 substrate - 0.8600 86.00%
CYP3A4 inhibition - 0.7179 71.79%
CYP2C9 inhibition - 0.7087 70.87%
CYP2C19 inhibition - 0.6949 69.49%
CYP2D6 inhibition - 0.8702 87.02%
CYP1A2 inhibition - 0.7660 76.60%
CYP2C8 inhibition + 0.8129 81.29%
CYP inhibitory promiscuity - 0.8709 87.09%
UGT catelyzed + 1.0000 100.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.5891 58.91%
Eye corrosion - 0.9828 98.28%
Eye irritation - 0.9003 90.03%
Skin irritation - 0.7647 76.47%
Skin corrosion - 0.9227 92.27%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6717 67.17%
Micronuclear + 0.7900 79.00%
Hepatotoxicity + 0.5264 52.64%
skin sensitisation - 0.8394 83.94%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.7559 75.59%
Acute Oral Toxicity (c) I 0.5398 53.98%
Estrogen receptor binding + 0.7515 75.15%
Androgen receptor binding + 0.7612 76.12%
Thyroid receptor binding + 0.6508 65.08%
Glucocorticoid receptor binding + 0.6634 66.34%
Aromatase binding + 0.6763 67.63%
PPAR gamma + 0.7892 78.92%
Honey bee toxicity - 0.6785 67.85%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9002 90.02%

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 99.99% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.81% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.48% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.42% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.80% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.50% 94.45%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 96.01% 91.71%
CHEMBL4072 P07858 Cathepsin B 95.94% 93.67%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.09% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.99% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.83% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 93.10% 95.89%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 91.66% 97.64%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.64% 90.71%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 89.13% 97.33%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 89.02% 95.50%
CHEMBL1951 P21397 Monoamine oxidase A 88.96% 91.49%
CHEMBL1255126 O15151 Protein Mdm4 88.67% 90.20%
CHEMBL4644 P41968 Melanocortin receptor 3 88.57% 99.52%
CHEMBL3837 P07711 Cathepsin L 88.32% 96.61%
CHEMBL5103 Q969S8 Histone deacetylase 10 87.33% 90.08%
CHEMBL2535 P11166 Glucose transporter 85.94% 98.75%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 85.88% 90.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.72% 97.09%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.64% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.37% 93.00%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 84.93% 93.10%
CHEMBL3891 P07384 Calpain 1 80.49% 93.04%

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 139597972
LOTUS LTS0217954
wikiData Q104246729