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14-(3-amino-1,2-dihydroxy-3-oxopropyl)-21-hydroxy-17-(1-hydroxyethyl)-8-(hydroxymethyl)-5-[[[(Z)-2-methylbut-2-enoyl]amino]methyl]-3,6,9,12,15,18,22-heptaoxo-11-propan-2-yl-1,4,7,10,13,16,19-heptazacyclodocosane-2-carboxylic 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 d8fc8b0c-6c67-420d-805d-5a06554bab82
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name 14-(3-amino-1,2-dihydroxy-3-oxopropyl)-21-hydroxy-17-(1-hydroxyethyl)-8-(hydroxymethyl)-5-[[[(Z)-2-methylbut-2-enoyl]amino]methyl]-3,6,9,12,15,18,22-heptaoxo-11-propan-2-yl-1,4,7,10,13,16,19-heptazacyclodocosane-2-carboxylic acid
SMILES (Canonical) CC=C(C)C(=O)NCC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(C(=O)NC(C(=O)N1)C(=O)O)O)C(C)O)C(C(C(=O)N)O)O)C(C)C)CO
SMILES (Isomeric) C/C=C(/C)\C(=O)NCC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(C(=O)NC(C(=O)N1)C(=O)O)O)C(C)O)C(C(C(=O)N)O)O)C(C)C)CO
InChI InChI=1S/C31H49N9O16/c1-6-11(4)23(47)33-7-13-24(48)36-14(9-41)25(49)37-16(10(2)3)28(52)39-18(20(44)21(45)22(32)46)29(53)38-17(12(5)42)27(51)34-8-15(43)26(50)40-19(31(55)56)30(54)35-13/h6,10,12-21,41-45H,7-9H2,1-5H3,(H2,32,46)(H,33,47)(H,34,51)(H,35,54)(H,36,48)(H,37,49)(H,38,53)(H,39,52)(H,40,50)(H,55,56)/b11-6-
InChI Key TYJKJQLKDPSIMY-WDZFZDKYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H49N9O16
Molecular Weight 803.80 g/mol
Exact Mass 803.32972651 g/mol
Topological Polar Surface Area (TPSA) 414.00 Ų
XlogP -3.90
Atomic LogP (AlogP) -9.21
H-Bond Acceptor 15
H-Bond Donor 15
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 14-(3-amino-1,2-dihydroxy-3-oxopropyl)-21-hydroxy-17-(1-hydroxyethyl)-8-(hydroxymethyl)-5-[[[(Z)-2-methylbut-2-enoyl]amino]methyl]-3,6,9,12,15,18,22-heptaoxo-11-propan-2-yl-1,4,7,10,13,16,19-heptazacyclodocosane-2-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4767 47.67%
Caco-2 - 0.8720 87.20%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.5541 55.41%
OATP2B1 inhibitior + 0.5635 56.35%
OATP1B1 inhibitior + 0.8680 86.80%
OATP1B3 inhibitior + 0.9201 92.01%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior - 0.6641 66.41%
P-glycoprotein inhibitior + 0.7030 70.30%
P-glycoprotein substrate + 0.8261 82.61%
CYP3A4 substrate + 0.6483 64.83%
CYP2C9 substrate - 0.5998 59.98%
CYP2D6 substrate - 0.8861 88.61%
CYP3A4 inhibition - 0.9750 97.50%
CYP2C9 inhibition - 0.9089 90.89%
CYP2C19 inhibition - 0.9102 91.02%
CYP2D6 inhibition - 0.9460 94.60%
CYP1A2 inhibition - 0.9139 91.39%
CYP2C8 inhibition - 0.6005 60.05%
CYP inhibitory promiscuity - 0.9884 98.84%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7600 76.00%
Carcinogenicity (trinary) Non-required 0.5580 55.80%
Eye corrosion - 0.9855 98.55%
Eye irritation - 0.9055 90.55%
Skin irritation - 0.7637 76.37%
Skin corrosion - 0.9291 92.91%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3910 39.10%
Micronuclear + 0.7800 78.00%
Hepatotoxicity + 0.5925 59.25%
skin sensitisation - 0.8483 84.83%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.8103 81.03%
Acute Oral Toxicity (c) III 0.6328 63.28%
Estrogen receptor binding + 0.7558 75.58%
Androgen receptor binding + 0.5309 53.09%
Thyroid receptor binding + 0.5706 57.06%
Glucocorticoid receptor binding + 0.6131 61.31%
Aromatase binding + 0.6346 63.46%
PPAR gamma + 0.6780 67.80%
Honey bee toxicity - 0.8120 81.20%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6900 69.00%
Fish aquatic toxicity - 0.9192 91.92%

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
CHEMBL2581 P07339 Cathepsin D 97.84% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.92% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.55% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.18% 91.11%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 90.52% 89.34%
CHEMBL221 P23219 Cyclooxygenase-1 89.43% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.45% 97.09%
CHEMBL1937 Q92769 Histone deacetylase 2 88.29% 94.75%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 88.04% 92.29%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.98% 90.71%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 87.72% 97.29%
CHEMBL1907589 P17787 Neuronal acetylcholine receptor; alpha4/beta2 86.12% 94.55%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.48% 89.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.75% 94.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.23% 95.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.47% 100.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.12% 90.08%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.15% 96.61%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.14% 92.88%

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 10259764
LOTUS LTS0261787
wikiData Q75052816