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Halichomycin

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 198d1a8c-83df-4ca3-9ab2-88613774716d
Taxonomy Organic acids and derivatives > Carboximidic acids and derivatives > Carboximidic acids > Cyclic carboximidic acids
IUPAC Name (1R,4E,6E,8S,9R,11S,13Z,17S,19S,21Z,23Z,25R)-11-ethyl-25-methoxy-4,6,8,12,16,18,21-heptamethyl-10,26-dioxa-2-azatricyclo[15.8.1.09,19]hexacosa-4,6,13,21,23-pentaene-3,15-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H49NO5/c1-10-28-21(4)14-15-27(35)25(8)31-24(7)26-18-19(2)12-11-13-29(37-9)33(39-31)34-32(36)23(6)17-20(3)16-22(5)30(26)38-28/h11-17,21-22,24-26,28-31,33H,10,18H2,1-9H3,(H,34,36)/b13-11-,15-14-,19-12-,20-16+,23-17+/t21?,22-,24?,25?,26-,28-,29+,30+,31-,33+/m0/s1
InChI Key PKFAGRQNIGEVCU-NPQCWMRZSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C33H49NO5
Molecular Weight 539.70 g/mol
Exact Mass 539.36107366 g/mol
Topological Polar Surface Area (TPSA) 73.90 Ų
XlogP 6.00
Atomic LogP (AlogP) 6.10
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

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RefChem:922683
157078-49-4
(1R,4E,6E,8S,9R,11S,12S,13E,16S,17R,18R,19S,21Z,23E,25R)-11-ethyl-25-methoxy-4,6,8,12,16,18,21-heptamethyl-10,26-dioxa-2-azatricyclo(15.8.1.09,19)hexacosa-4,6,13,21,23-pentaene-3,15-dione
CHEBI:217448
(1R,4E,6E,8S,9R,11S,13Z,17S,19S,21Z,23Z,25R)-11-ethyl-25-methoxy-4,6,8,12,16,18,21-heptamethyl-10,26-dioxa-2-azatricyclo[15.8.1.09,19]hexacosa-4,6,13,21,23-pentaene-3,15-dione

2D Structure

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2D Structure of Halichomycin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9892 98.92%
Caco-2 + 0.5000 50.00%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Plasma membrane 0.3976 39.76%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8153 81.53%
OATP1B3 inhibitior + 0.9328 93.28%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9327 93.27%
P-glycoprotein inhibitior + 0.8896 88.96%
P-glycoprotein substrate + 0.7155 71.55%
CYP3A4 substrate + 0.6761 67.61%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8884 88.84%
CYP3A4 inhibition - 0.7352 73.52%
CYP2C9 inhibition - 0.8679 86.79%
CYP2C19 inhibition - 0.8853 88.53%
CYP2D6 inhibition - 0.9285 92.85%
CYP1A2 inhibition - 0.7456 74.56%
CYP2C8 inhibition + 0.5442 54.42%
CYP inhibitory promiscuity - 0.8873 88.73%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.5544 55.44%
Eye corrosion - 0.9827 98.27%
Eye irritation - 0.9395 93.95%
Skin irritation - 0.7694 76.94%
Skin corrosion - 0.9427 94.27%
Ames mutagenesis - 0.5888 58.88%
Human Ether-a-go-go-Related Gene inhibition + 0.8428 84.28%
Micronuclear + 0.6500 65.00%
Hepatotoxicity + 0.5925 59.25%
skin sensitisation - 0.8459 84.59%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.5961 59.61%
Acute Oral Toxicity (c) III 0.5604 56.04%
Estrogen receptor binding + 0.7210 72.10%
Androgen receptor binding + 0.6565 65.65%
Thyroid receptor binding + 0.5813 58.13%
Glucocorticoid receptor binding + 0.6757 67.57%
Aromatase binding + 0.5888 58.88%
PPAR gamma + 0.7182 71.82%
Honey bee toxicity - 0.6810 68.10%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity - 0.5712 57.12%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.45% 97.25%
CHEMBL2581 P07339 Cathepsin D 94.19% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.60% 91.11%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 93.39% 94.80%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 93.18% 93.40%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.85% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.72% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.02% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 89.81% 94.73%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.65% 85.14%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 89.57% 86.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.48% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.50% 94.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.94% 94.45%
CHEMBL1937 Q92769 Histone deacetylase 2 85.78% 94.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.32% 99.23%
CHEMBL1902 P62942 FK506-binding protein 1A 84.07% 97.05%
CHEMBL2996 Q05655 Protein kinase C delta 83.63% 97.79%
CHEMBL3714130 P46095 G-protein coupled receptor 6 83.26% 97.36%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.16% 90.08%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.86% 100.00%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 80.00% 82.38%

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 139587411
LOTUS LTS0029025
wikiData Q77565383