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Antibiotic X 14889A

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 d494d330-90c2-4810-900d-c1fff51cec34
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
IUPAC Name 7-(6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl)-3-[5-[5-ethyl-2-hydroxy-5-(1-hydroxyethyl)-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-6-hydroxy-5-methyloctan-4-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H60O8/c1-12-25(27(36)22(8)26(35)23(9)28-18(4)15-20(6)32(37,14-3)40-28)29-19(5)16-30(11,39-29)33(38)21(7)17-31(13-2,41-33)24(10)34/h18-26,28-29,34-35,37-38H,12-17H2,1-11H3
InChI Key CQTXDSXQPBLXND-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C33H60O8
Molecular Weight 584.80 g/mol
Exact Mass 584.42881887 g/mol
Topological Polar Surface Area (TPSA) 126.00 Ų
XlogP 5.00
Atomic LogP (AlogP) 4.83
H-Bond Acceptor 8
H-Bond Donor 4
Rotatable Bonds 11

Synonyms

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7-(6-ethyl-6-hydroxy-3,5-dimethyloxan-2-yl)-3-[5-[5-ethyl-2-hydroxy-5-(1-hydroxyethyl)-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-6-hydroxy-5-methyloctan-4-one
CHEBI:172759
DTXSID901098045
4-Octanone, 3-[(2S,2'R,3'R,4S,5S,5'R)-5'-ethyloctahydro-2'-hydroxy-5'-[(1S)-1-hydroxyethyl]-2,3',4-trimethyl[2,2'-bifuran]-5-yl]-7-[(2S,3R,5S,6S)-6-ethyltetrahydro-6-hydroxy-3,5-dimethyl-2H-pyran-2-yl]-6-hydroxy-5-methyl-, (3R,5S,6S,7S)-

2D Structure

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2D Structure of Antibiotic X 14889A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9354 93.54%
Caco-2 - 0.8105 81.05%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7576 75.76%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8513 85.13%
OATP1B3 inhibitior + 0.8209 82.09%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.8137 81.37%
P-glycoprotein inhibitior + 0.6988 69.88%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.6313 63.13%
CYP2C9 substrate - 0.8148 81.48%
CYP2D6 substrate - 0.8295 82.95%
CYP3A4 inhibition - 0.7574 75.74%
CYP2C9 inhibition - 0.8692 86.92%
CYP2C19 inhibition - 0.8261 82.61%
CYP2D6 inhibition - 0.9561 95.61%
CYP1A2 inhibition - 0.9071 90.71%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.9352 93.52%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6168 61.68%
Eye corrosion - 0.9888 98.88%
Eye irritation - 0.9277 92.77%
Skin irritation - 0.6306 63.06%
Skin corrosion - 0.9127 91.27%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5586 55.86%
Micronuclear - 0.7000 70.00%
Hepatotoxicity - 0.5733 57.33%
skin sensitisation - 0.8460 84.60%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.5667 56.67%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.8450 84.50%
Acute Oral Toxicity (c) I 0.3638 36.38%
Estrogen receptor binding + 0.6209 62.09%
Androgen receptor binding + 0.6959 69.59%
Thyroid receptor binding - 0.5687 56.87%
Glucocorticoid receptor binding + 0.6697 66.97%
Aromatase binding + 0.6820 68.20%
PPAR gamma + 0.5940 59.40%
Honey bee toxicity - 0.7919 79.19%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.9282 92.82%

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 99.21% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.93% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.13% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.56% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.09% 97.09%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 93.49% 96.47%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 91.76% 96.95%
CHEMBL206 P03372 Estrogen receptor alpha 89.36% 97.64%
CHEMBL221 P23219 Cyclooxygenase-1 87.98% 90.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.94% 93.56%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.88% 95.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.81% 96.61%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 86.32% 98.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.09% 89.00%
CHEMBL2581 P07339 Cathepsin D 85.99% 98.95%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 85.89% 95.71%
CHEMBL2094135 Q96BI3 Gamma-secretase 85.83% 98.05%
CHEMBL220 P22303 Acetylcholinesterase 85.75% 94.45%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 84.22% 92.86%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.04% 89.50%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 82.25% 82.50%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.63% 91.03%
CHEMBL230 P35354 Cyclooxygenase-2 81.48% 89.63%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.36% 97.14%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.92% 95.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.82% 96.77%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.78% 100.00%
CHEMBL4660 P28907 Lymphocyte differentiation antigen CD38 80.52% 95.27%
CHEMBL2514 O95665 Neurotensin receptor 2 80.31% 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 13491355
LOTUS LTS0252151
wikiData Q77493480