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Azalomycin F5a

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 ededab82-0b95-46da-92d8-80f7c8238818
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name 3-[[(1R,3S,5R,7R,9S,10E,12E,14R,15S,18E,20E,22S,23S,25S,26S,27R,30S,31S,33R,34S,35R)-15-[(E,2S)-10-[(N,N'-dimethylcarbamimidoyl)amino]dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,18,22,26,30-hexamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy]-3-oxopropanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C57H97N3O17/c1-34-19-16-21-38(5)53(37(4)18-14-12-10-11-13-15-25-60-56(58-8)59-9)76-55(73)39(6)22-17-20-35(2)47(65)31-48(66)40(7)45(63)24-23-36(3)50(68)33-57(74)54(72)49(67)30-44(77-57)29-43(75-52(71)32-51(69)70)27-41(61)26-42(62)28-46(34)64/h10-11,16-17,19-22,35-38,40-50,53-54,61-68,72,74H,12-15,18,23-33H2,1-9H3,(H,69,70)(H2,58,59,60)/b11-10+,20-17+,21-16+,34-19+,39-22+/t35-,36-,37-,38+,40-,41+,42+,43-,44-,45+,46-,47-,48-,49+,50-,53-,54-,57+/m0/s1
InChI Key SPNDCJQGKUZBHK-HQKIQJKYSA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C57H97N3O17
Molecular Weight 1096.40 g/mol
Exact Mass 1095.68179863 g/mol
Topological Polar Surface Area (TPSA) 338.00 Ų
XlogP 4.60
Atomic LogP (AlogP) 3.63
H-Bond Acceptor 17
H-Bond Donor 13
Rotatable Bonds 12

Synonyms

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Azalomycin F5
UNII-H7Q3DUM9N6
H7Q3DUM9N6
85113-99-1
Q27279731

2D Structure

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2D Structure of Azalomycin F5a

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7203 72.03%
Caco-2 - 0.8611 86.11%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.6635 66.35%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8040 80.40%
OATP1B3 inhibitior + 0.9310 93.10%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9810 98.10%
P-glycoprotein inhibitior + 0.7443 74.43%
P-glycoprotein substrate + 0.8460 84.60%
CYP3A4 substrate + 0.7451 74.51%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8822 88.22%
CYP3A4 inhibition - 0.9149 91.49%
CYP2C9 inhibition - 0.8158 81.58%
CYP2C19 inhibition - 0.8191 81.91%
CYP2D6 inhibition - 0.8863 88.63%
CYP1A2 inhibition - 0.8082 80.82%
CYP2C8 inhibition + 0.8269 82.69%
CYP inhibitory promiscuity - 0.9866 98.66%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6033 60.33%
Eye corrosion - 0.9826 98.26%
Eye irritation - 0.8993 89.93%
Skin irritation - 0.7280 72.80%
Skin corrosion - 0.9202 92.02%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7772 77.72%
Micronuclear + 0.5600 56.00%
Hepatotoxicity + 0.5500 55.00%
skin sensitisation - 0.8139 81.39%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.7932 79.32%
Acute Oral Toxicity (c) III 0.5665 56.65%
Estrogen receptor binding + 0.7938 79.38%
Androgen receptor binding + 0.6712 67.12%
Thyroid receptor binding + 0.6473 64.73%
Glucocorticoid receptor binding + 0.7880 78.80%
Aromatase binding + 0.5304 53.04%
PPAR gamma + 0.8198 81.98%
Honey bee toxicity - 0.6135 61.35%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.6860 68.60%

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 99.56% 91.11%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 95.88% 96.38%
CHEMBL2581 P07339 Cathepsin D 95.68% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.25% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.72% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.48% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 93.34% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.61% 99.17%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 91.22% 96.47%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.61% 99.23%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 89.54% 95.17%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.23% 91.07%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 88.16% 94.33%
CHEMBL230 P35354 Cyclooxygenase-2 87.55% 89.63%
CHEMBL3401 O75469 Pregnane X receptor 87.30% 94.73%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.67% 95.50%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 86.58% 95.71%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.59% 96.77%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.54% 93.00%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 84.92% 94.23%
CHEMBL340 P08684 Cytochrome P450 3A4 84.66% 91.19%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.50% 86.33%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 84.46% 97.31%
CHEMBL5028 O14672 ADAM10 84.38% 97.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.80% 89.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.76% 96.90%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.32% 96.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.40% 93.56%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 81.72% 94.08%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.31% 95.89%
CHEMBL2535 P11166 Glucose transporter 80.29% 98.75%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 80.12% 94.62%

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 73425500
LOTUS LTS0207889
wikiData Q27279731