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Archazolid C

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 4128cc03-1262-4bf1-80bb-10e32da147e1
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name [(1S)-1-[4-[(2S,3S,4E,6E,8S,9S,10R,11E,13Z,15Z,17S,18S,19E,22E)-10-hydroxy-8-methoxy-3,7,9,13,15,17,20,23-octamethyl-24-oxo-18-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetracosa-4,6,11,13,15,19,22-heptaen-2-yl]-1,3-thiazol-2-yl]-3-methylbutyl] N-methylcarbamate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C48H72N2O12S/c1-26(2)20-38(61-48(57)49-11)45-50-35(25-63-45)44-31(7)15-13-14-30(6)43(58-12)34(10)36(52)19-17-27(3)21-29(5)22-33(9)37(23-28(4)16-18-32(8)46(56)62-44)59-47-42(55)41(54)40(53)39(24-51)60-47/h13-15,17-19,21-23,25-26,31,33-34,36-44,47,51-55H,16,20,24H2,1-12H3,(H,49,57)/b15-13+,19-17+,27-21-,28-23+,29-22-,30-14+,32-18+/t31-,33-,34-,36+,37+,38-,39+,40+,41-,42+,43+,44-,47+/m0/s1
InChI Key DCUUIFQQELZBFD-OUEDXNQNSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C48H72N2O12S
Molecular Weight 901.20 g/mol
Exact Mass 900.48059691 g/mol
Topological Polar Surface Area (TPSA) 235.00 Ų
XlogP 5.90
Atomic LogP (AlogP) 6.89
H-Bond Acceptor 14
H-Bond Donor 6
Rotatable Bonds 9

Synonyms

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CHEMBL1784266
BDBM50483927

2D Structure

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2D Structure of Archazolid C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6051 60.51%
Caco-2 - 0.8665 86.65%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.5211 52.11%
OATP2B1 inhibitior - 0.5758 57.58%
OATP1B1 inhibitior + 0.7996 79.96%
OATP1B3 inhibitior + 0.9308 93.08%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9797 97.97%
P-glycoprotein inhibitior + 0.7499 74.99%
P-glycoprotein substrate + 0.7921 79.21%
CYP3A4 substrate + 0.7417 74.17%
CYP2C9 substrate - 0.6034 60.34%
CYP2D6 substrate - 0.8763 87.63%
CYP3A4 inhibition - 0.7681 76.81%
CYP2C9 inhibition - 0.6976 69.76%
CYP2C19 inhibition - 0.6407 64.07%
CYP2D6 inhibition - 0.8717 87.17%
CYP1A2 inhibition - 0.6884 68.84%
CYP2C8 inhibition + 0.7915 79.15%
CYP inhibitory promiscuity - 0.6831 68.31%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5965 59.65%
Eye corrosion - 0.9840 98.40%
Eye irritation - 0.9081 90.81%
Skin irritation - 0.7722 77.22%
Skin corrosion - 0.9264 92.64%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7920 79.20%
Micronuclear + 0.8300 83.00%
Hepatotoxicity + 0.5490 54.90%
skin sensitisation - 0.8322 83.22%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.7041 70.41%
Acute Oral Toxicity (c) III 0.5600 56.00%
Estrogen receptor binding + 0.7906 79.06%
Androgen receptor binding + 0.6992 69.92%
Thyroid receptor binding + 0.6174 61.74%
Glucocorticoid receptor binding + 0.7698 76.98%
Aromatase binding - 0.4875 48.75%
PPAR gamma + 0.7793 77.93%
Honey bee toxicity - 0.5824 58.24%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9221 92.21%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.13% 85.14%
CHEMBL220 P22303 Acetylcholinesterase 97.70% 94.45%
CHEMBL4040 P28482 MAP kinase ERK2 97.05% 83.82%
CHEMBL2581 P07339 Cathepsin D 96.84% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.18% 96.09%
CHEMBL2243 O00519 Anandamide amidohydrolase 95.97% 97.53%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 95.81% 99.23%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.35% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.11% 97.25%
CHEMBL3401 O75469 Pregnane X receptor 90.59% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.51% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.48% 86.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.40% 93.56%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 88.00% 92.29%
CHEMBL5028 O14672 ADAM10 87.79% 97.50%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 87.60% 97.33%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 86.19% 96.90%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.37% 99.17%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 85.20% 95.71%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.74% 94.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.53% 91.24%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.98% 95.50%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.56% 100.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.38% 97.36%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 80.72% 85.94%
CHEMBL3891 P07384 Calpain 1 80.33% 93.04%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.29% 99.15%

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 16114978
LOTUS LTS0120141
wikiData Q77562262