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8,14-Dihydroxy-19-(1-hydroxyethyl)-4-methyl-13-(2-methylpropyl)-3,16-di(propan-2-yl)-1,4,10,11,14,17,20,26-octazatricyclo[20.4.0.06,11]hexacosane-2,5,12,15,18,21-hexone

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 0246c393-284d-4fc9-a70f-04316a60ac64
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name 8,14-dihydroxy-19-(1-hydroxyethyl)-4-methyl-13-(2-methylpropyl)-3,16-di(propan-2-yl)-1,4,10,11,14,17,20,26-octazatricyclo[20.4.0.06,11]hexacosane-2,5,12,15,18,21-hexone
SMILES (Canonical) CC(C)CC1C(=O)N2C(CC(CN2)O)C(=O)N(C(C(=O)N3C(CCCN3)C(=O)NC(C(=O)NC(C(=O)N1O)C(C)C)C(C)O)C(C)C)C
SMILES (Isomeric) CC(C)CC1C(=O)N2C(CC(CN2)O)C(=O)N(C(C(=O)N3C(CCCN3)C(=O)NC(C(=O)NC(C(=O)N1O)C(C)C)C(C)O)C(C)C)C
InChI InChI=1S/C31H54N8O9/c1-15(2)12-22-29(45)38-21(13-19(41)14-33-38)28(44)36(8)25(17(5)6)31(47)37-20(10-9-11-32-37)26(42)35-24(18(7)40)27(43)34-23(16(3)4)30(46)39(22)48/h15-25,32-33,40-41,48H,9-14H2,1-8H3,(H,34,43)(H,35,42)
InChI Key DMXYJHVUOOQCBE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H54N8O9
Molecular Weight 682.80 g/mol
Exact Mass 682.40137533 g/mol
Topological Polar Surface Area (TPSA) 224.00 Ų
XlogP 0.70
Atomic LogP (AlogP) -1.92
H-Bond Acceptor 11
H-Bond Donor 7
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 8,14-Dihydroxy-19-(1-hydroxyethyl)-4-methyl-13-(2-methylpropyl)-3,16-di(propan-2-yl)-1,4,10,11,14,17,20,26-octazatricyclo[20.4.0.06,11]hexacosane-2,5,12,15,18,21-hexone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7358 73.58%
Caco-2 - 0.8397 83.97%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.6243 62.43%
OATP2B1 inhibitior - 0.8587 85.87%
OATP1B1 inhibitior + 0.8545 85.45%
OATP1B3 inhibitior + 0.9263 92.63%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.7561 75.61%
P-glycoprotein inhibitior + 0.6542 65.42%
P-glycoprotein substrate + 0.7740 77.40%
CYP3A4 substrate + 0.6639 66.39%
CYP2C9 substrate - 0.8102 81.02%
CYP2D6 substrate - 0.7875 78.75%
CYP3A4 inhibition - 0.8024 80.24%
CYP2C9 inhibition - 0.7675 76.75%
CYP2C19 inhibition - 0.7582 75.82%
CYP2D6 inhibition - 0.8907 89.07%
CYP1A2 inhibition - 0.8797 87.97%
CYP2C8 inhibition - 0.5755 57.55%
CYP inhibitory promiscuity - 0.9943 99.43%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7900 79.00%
Carcinogenicity (trinary) Non-required 0.4848 48.48%
Eye corrosion - 0.9811 98.11%
Eye irritation - 0.9120 91.20%
Skin irritation - 0.7652 76.52%
Skin corrosion - 0.9213 92.13%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6799 67.99%
Micronuclear + 0.7800 78.00%
Hepatotoxicity + 0.5679 56.79%
skin sensitisation - 0.8418 84.18%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.7153 71.53%
Acute Oral Toxicity (c) III 0.6112 61.12%
Estrogen receptor binding + 0.7628 76.28%
Androgen receptor binding + 0.6633 66.33%
Thyroid receptor binding + 0.5626 56.26%
Glucocorticoid receptor binding + 0.6323 63.23%
Aromatase binding + 0.6508 65.08%
PPAR gamma + 0.6560 65.60%
Honey bee toxicity - 0.7943 79.43%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.7200 72.00%
Fish aquatic toxicity - 0.8364 83.64%

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 99.05% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.44% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.00% 97.25%
CHEMBL5103 Q969S8 Histone deacetylase 10 97.20% 90.08%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.12% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.81% 85.14%
CHEMBL226 P30542 Adenosine A1 receptor 95.76% 95.93%
CHEMBL2996 Q05655 Protein kinase C delta 95.06% 97.79%
CHEMBL228 P31645 Serotonin transporter 92.85% 95.51%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.37% 90.71%
CHEMBL4040 P28482 MAP kinase ERK2 89.84% 83.82%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 89.83% 90.93%
CHEMBL1949 P62937 Cyclophilin A 89.55% 98.57%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.89% 95.56%
CHEMBL255 P29275 Adenosine A2b receptor 88.74% 98.59%
CHEMBL3045 P05771 Protein kinase C beta 88.52% 97.63%
CHEMBL1937 Q92769 Histone deacetylase 2 87.65% 94.75%
CHEMBL213 P08588 Beta-1 adrenergic receptor 87.63% 95.56%
CHEMBL3837 P07711 Cathepsin L 86.96% 96.61%
CHEMBL332 P03956 Matrix metalloproteinase-1 86.62% 94.50%
CHEMBL1902 P62942 FK506-binding protein 1A 85.61% 97.05%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.82% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.65% 93.00%
CHEMBL299 P17252 Protein kinase C alpha 83.89% 98.03%
CHEMBL3468 P55210 Caspase-7 83.88% 95.68%
CHEMBL333 P08253 Matrix metalloproteinase-2 83.58% 96.31%
CHEMBL1978 P11511 Cytochrome P450 19A1 82.56% 91.76%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.09% 94.45%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.82% 91.03%
CHEMBL3310 Q96DB2 Histone deacetylase 11 81.70% 88.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.18% 89.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.12% 96.47%

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 162814903
LOTUS LTS0268357
wikiData Q103818531