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Hangtaimycin

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 eaf6926a-864c-42ae-9ad4-eeebd6c42769
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name (2Z,4E)-N-[3-[[1-[(2Z,5R)-2-ethylidene-5-(1H-indol-3-ylmethyl)-4-methyl-3,6-dioxopiperazin-1-yl]-3-methoxy-1-oxobutan-2-yl]amino]-3-oxoprop-1-en-2-yl]-8-[2-[[[4-[[(2Z,4E)-hexa-2,4-dienoyl]amino]-2-methylpent-2-enoyl]amino]-hydroxymethyl]-6-oxo-2,3-dihydropyran-4-yl]octa-2,4-dienamide
SMILES (Canonical) CC=CC=CC(=O)NC(C)C=C(C)C(=O)NC(C1CC(=CC(=O)O1)CCCC=CC=CC(=O)NC(=C)C(=O)NC(C(C)OC)C(=O)N2C(=CC)C(=O)N(C(C2=O)CC3=CNC4=CC=CC=C43)C)O
SMILES (Isomeric) C/C=C/C=C\C(=O)NC(C)C=C(C)C(=O)NC(C1CC(=CC(=O)O1)CCC/C=C/C=C\C(=O)NC(=C)C(=O)NC(C(C)OC)C(=O)N2/C(=C\C)/C(=O)N([C@@H](C2=O)CC3=CNC4=CC=CC=C43)C)O
InChI InChI=1S/C50H61N7O11/c1-9-11-15-23-41(58)52-31(4)25-30(3)45(61)55-47(63)40-26-34(27-43(60)68-40)20-16-13-12-14-17-24-42(59)53-32(5)46(62)54-44(33(6)67-8)50(66)57-38(10-2)48(64)56(7)39(49(57)65)28-35-29-51-37-22-19-18-21-36(35)37/h9-12,14-15,17-19,21-25,27,29,31,33,39-40,44,47,51,63H,5,13,16,20,26,28H2,1-4,6-8H3,(H,52,58)(H,53,59)(H,54,62)(H,55,61)/b11-9+,14-12+,23-15-,24-17-,30-25?,38-10-/t31?,33?,39-,40?,44?,47?/m1/s1
InChI Key LGOZWCQQHDTENY-PILILVDOSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C50H61N7O11
Molecular Weight 936.10 g/mol
Exact Mass 935.44290579 g/mol
Topological Polar Surface Area (TPSA) 246.00 Ų
XlogP 4.30
Atomic LogP (AlogP) 3.50
H-Bond Acceptor 11
H-Bond Donor 6
Rotatable Bonds 21

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Hangtaimycin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6463 64.63%
Caco-2 - 0.8593 85.93%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.5097 50.97%
OATP2B1 inhibitior - 0.7130 71.30%
OATP1B1 inhibitior + 0.8052 80.52%
OATP1B3 inhibitior + 0.9106 91.06%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.8822 88.22%
BSEP inhibitior + 0.9507 95.07%
P-glycoprotein inhibitior + 0.7551 75.51%
P-glycoprotein substrate + 0.8354 83.54%
CYP3A4 substrate + 0.7595 75.95%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8708 87.08%
CYP3A4 inhibition - 0.6202 62.02%
CYP2C9 inhibition - 0.8010 80.10%
CYP2C19 inhibition - 0.7821 78.21%
CYP2D6 inhibition - 0.8776 87.76%
CYP1A2 inhibition - 0.7248 72.48%
CYP2C8 inhibition + 0.8144 81.44%
CYP inhibitory promiscuity - 0.7307 73.07%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5236 52.36%
Eye corrosion - 0.9858 98.58%
Eye irritation - 0.9017 90.17%
Skin irritation - 0.7620 76.20%
Skin corrosion - 0.9294 92.94%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7151 71.51%
Micronuclear + 0.8400 84.00%
Hepatotoxicity - 0.5427 54.27%
skin sensitisation - 0.8714 87.14%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.5626 56.26%
Acute Oral Toxicity (c) III 0.6161 61.61%
Estrogen receptor binding + 0.7944 79.44%
Androgen receptor binding + 0.7556 75.56%
Thyroid receptor binding + 0.6602 66.02%
Glucocorticoid receptor binding + 0.6841 68.41%
Aromatase binding + 0.6444 64.44%
PPAR gamma + 0.7758 77.58%
Honey bee toxicity - 0.5911 59.11%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9602 96.02%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.70% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 99.30% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.14% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.70% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 96.51% 94.75%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.45% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.41% 94.45%
CHEMBL1914 P06276 Butyrylcholinesterase 96.05% 95.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 95.84% 90.08%
CHEMBL1829 O15379 Histone deacetylase 3 95.54% 95.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.14% 95.56%
CHEMBL3310 Q96DB2 Histone deacetylase 11 95.01% 88.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.22% 89.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 92.92% 96.47%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 92.52% 92.62%
CHEMBL321 P14780 Matrix metalloproteinase 9 92.44% 92.12%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.60% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.20% 95.89%
CHEMBL333 P08253 Matrix metalloproteinase-2 89.96% 96.31%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.90% 99.23%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 89.84% 95.71%
CHEMBL4073 P09237 Matrix metalloproteinase 7 89.29% 97.56%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 88.33% 97.64%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 88.14% 92.88%
CHEMBL325 Q13547 Histone deacetylase 1 87.00% 95.92%
CHEMBL4588 P22894 Matrix metalloproteinase 8 85.61% 94.66%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.50% 97.09%
CHEMBL4208 P20618 Proteasome component C5 84.63% 90.00%
CHEMBL3524 P56524 Histone deacetylase 4 83.83% 92.97%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 83.34% 96.39%
CHEMBL255 P29275 Adenosine A2b receptor 83.27% 98.59%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.04% 94.00%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 82.78% 96.37%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 82.18% 92.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.61% 86.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.12% 100.00%
CHEMBL213 P08588 Beta-1 adrenergic receptor 80.92% 95.56%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 80.74% 100.00%

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 139589388
LOTUS LTS0109289
wikiData Q105151504