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Antibiotic X 14873A

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 930ca927-3864-493a-a94c-3723d7813c22
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
IUPAC Name 2-[(2S,3R,4R,5S,6R)-3-ethyl-6-[(2S,3S,4S,6R)-6-[(2S,3S,5S)-5-[(2R,3R,5R)-5-ethyl-2-hydroxy-5-[(1S)-1-hydroxypropyl]-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-2,4-dihydroxy-5-methyloxan-2-yl]acetic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H62O11/c1-11-23(30-18(5)15-32(10,44-30)35(43)19(6)16-33(14-4,46-35)25(36)13-3)28(40)20(7)27(39)21(8)31-22(9)29(41)24(12-2)34(42,45-31)17-26(37)38/h18-25,27,29-31,36,39,41-43H,11-17H2,1-10H3,(H,37,38)/t18-,19+,20-,21-,22-,23-,24+,25-,27+,29+,30-,31+,32-,33+,34-,35+/m0/s1
InChI Key RBJNZOJIUIUXJZ-SKTXWQMBSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C35H62O11
Molecular Weight 658.90 g/mol
Exact Mass 658.42921279 g/mol
Topological Polar Surface Area (TPSA) 183.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 3.65
H-Bond Acceptor 10
H-Bond Donor 6
Rotatable Bonds 14

Synonyms

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88263-37-0
X 14873A
(5R)-4-Demethyl-4-ethyl-5-hydroxylysocellin
Antibiotic X-14873A
Lysocellin, 4-demethyl-4-ethyl-5-hydroxy-, (5R)-
RO22-6924-004
2-[(2S,3R,4R,5S,6R)-3-ethyl-6-[(2S,3S,4S,6R)-6-[(2S,3S,5S)-5-[(2R,3R,5R)-5-ethyl-2-hydroxy-5-[(1S)-1-hydroxypropyl]-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-2,4-dihydroxy-5-methyloxan-2-yl]acetic acid
X-14873A
DTXSID201008045
2,4,6-Trideoxy-4-ethyl-7-{6-[5'-ethyl-2'-hydroxy-5'-(1-hydroxypropyl)-2,3',4-trimethyl[2,2'-bioxolan]-5-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl}-6-methylhept-3-ulopyranosonic acid

2D Structure

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2D Structure of Antibiotic X 14873A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8148 81.48%
Caco-2 - 0.8622 86.22%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.7201 72.01%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8138 81.38%
OATP1B3 inhibitior + 0.8596 85.96%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.7472 74.72%
P-glycoprotein inhibitior + 0.7519 75.19%
P-glycoprotein substrate + 0.6070 60.70%
CYP3A4 substrate + 0.6549 65.49%
CYP2C9 substrate - 0.8058 80.58%
CYP2D6 substrate - 0.8759 87.59%
CYP3A4 inhibition - 0.6462 64.62%
CYP2C9 inhibition - 0.8839 88.39%
CYP2C19 inhibition - 0.8578 85.78%
CYP2D6 inhibition - 0.9518 95.18%
CYP1A2 inhibition - 0.9305 93.05%
CYP2C8 inhibition + 0.6266 62.66%
CYP inhibitory promiscuity - 0.9541 95.41%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6421 64.21%
Eye corrosion - 0.9878 98.78%
Eye irritation - 0.9179 91.79%
Skin irritation - 0.6455 64.55%
Skin corrosion - 0.8995 89.95%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4818 48.18%
Micronuclear - 0.6700 67.00%
Hepatotoxicity - 0.5250 52.50%
skin sensitisation - 0.8712 87.12%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.5444 54.44%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.9340 93.40%
Acute Oral Toxicity (c) II 0.4222 42.22%
Estrogen receptor binding + 0.6730 67.30%
Androgen receptor binding + 0.7030 70.30%
Thyroid receptor binding - 0.5493 54.93%
Glucocorticoid receptor binding + 0.7348 73.48%
Aromatase binding + 0.6975 69.75%
PPAR gamma + 0.6705 67.05%
Honey bee toxicity - 0.7590 75.90%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.7100 71.00%
Fish aquatic toxicity + 0.9377 93.77%

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 97.75% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.53% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 97.31% 90.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.18% 97.25%
CHEMBL220 P22303 Acetylcholinesterase 96.02% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.55% 91.11%
CHEMBL2581 P07339 Cathepsin D 94.47% 98.95%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.79% 96.47%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.43% 96.61%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 89.66% 95.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.17% 96.77%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.16% 97.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.99% 93.56%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 88.29% 97.31%
CHEMBL206 P03372 Estrogen receptor alpha 86.85% 97.64%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.64% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 85.49% 91.19%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 84.60% 98.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.18% 99.23%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.61% 96.90%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.37% 89.50%
CHEMBL2514 O95665 Neurotensin receptor 2 80.05% 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 174677
LOTUS LTS0276283
wikiData Q76084359