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(5R,8S,11R,12S,15S,18S,19S,22R)-8-[(4-hydroxyphenyl)methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,15,19-pentamethyl-2-methylidene-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 9d2e2a3f-8bcd-44e3-8a95-9e22dec36769
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (5R,8S,11R,12S,15S,18S,19S,22R)-8-[(4-hydroxyphenyl)methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,15,19-pentamethyl-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/C49H65N7O13/c1-26(23-27(2)39(69-9)25-33-13-11-10-12-14-33)15-20-36-28(3)42(59)53-37(48(65)66)21-22-40(58)56(8)32(7)46(63)51-31(6)45(62)54-38(24-34-16-18-35(57)19-17-34)47(64)55-41(49(67)68)29(4)43(60)50-30(5)44(61)52-36/h10-20,23,27-31,36-39,41,57H,7,21-22,24-25H2,1-6,8-9H3,(H,50,60)(H,51,63)(H,52,61)(H,53,59)(H,54,62)(H,55,64)(H,65,66)(H,67,68)/b20-15+,26-23+/t27-,28-,29-,30-,31+,36-,37+,38-,39-,41+/m0/s1
InChI Key JODAXCVFVMHOSN-LZUXOUIYSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C49H65N7O13
Molecular Weight 960.10 g/mol
Exact Mass 959.46403515 g/mol
Topological Polar Surface Area (TPSA) 299.00 Ų
XlogP 3.40
Atomic LogP (AlogP) 1.49
H-Bond Acceptor 11
H-Bond Donor 9
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (5R,8S,11R,12S,15S,18S,19S,22R)-8-[(4-hydroxyphenyl)methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,15,19-pentamethyl-2-methylidene-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 - 0.6064 60.64%
Caco-2 - 0.8656 86.56%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.7180 71.80%
OATP2B1 inhibitior - 0.5753 57.53%
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 + 0.8972 89.72%
P-glycoprotein inhibitior + 0.7485 74.85%
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 - 0.9026 90.26%
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 + 0.6932 69.32%
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 + 0.7916 79.16%
Androgen receptor binding + 0.7710 77.10%
Thyroid receptor binding + 0.6222 62.22%
Glucocorticoid receptor binding + 0.6649 66.49%
Aromatase binding + 0.5769 57.69%
PPAR gamma + 0.7783 77.83%
Honey bee toxicity - 0.6922 69.22%
Biodegradation - 0.7750 77.50%
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!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 101619977
LOTUS LTS0273978
wikiData Q104246634