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Desertomycin

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 8fbf73b8-c181-49fe-b037-a6916e1eeac3
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name 42-(6-amino-3-hydroxyhexan-2-yl)-8,10,16,20,24,26,28,30,32,34,36,38-dodecahydroxy-3,7,9,15,19,21,31,33-octamethyl-23-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclodotetraconta-3,13,17,21,39-pentaen-2-one
SMILES (Canonical) CC1CCC=C(C(=O)OC(CC=CC(CC(CC(C(C(C(C(CC(CC(CC(C(C=C(C(C(C=CC(C(C=CCCC(C(C1O)C)O)C)O)C)O)C)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O)C)O)C)O)O)O)C(C)C(CCCN)O)C
SMILES (Isomeric) CC1CCC=C(C(=O)OC(CC=CC(CC(CC(C(C(C(C(CC(CC(CC(C(C=C(C(C(C=CC(C(C=CCCC(C(C1O)C)O)C)O)C)O)C)O[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)CO)O)O)O)O)O)O)O)C)O)C)O)O)O)C(C)C(CCCN)O)C
InChI InChI=1S/C61H109NO21/c1-32-15-10-11-19-47(70)38(7)55(75)33(2)16-12-17-35(4)60(80)81-51(37(6)46(69)20-14-24-62)21-13-18-41(64)26-42(65)28-48(71)39(8)56(76)40(9)49(72)29-43(66)27-44(67)30-50(73)52(25-36(5)54(74)34(3)22-23-45(32)68)82-61-59(79)58(78)57(77)53(31-63)83-61/h10,13,15,17-18,22-23,25,32-34,37-59,61,63-79H,11-12,14,16,19-21,24,26-31,62H2,1-9H3/t32?,33?,34?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52?,53-,54?,55?,56?,57-,58+,59+,61-/m0/s1
InChI Key FKPDQSQJNFFSAS-VDBABUHVSA-N
Popularity 18 references in papers

Physical and Chemical Properties

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Molecular Formula C61H109NO21
Molecular Weight 1192.50 g/mol
Exact Mass 1191.74920949 g/mol
Topological Polar Surface Area (TPSA) 415.00 Ų
XlogP 1.20
Atomic LogP (AlogP) 0.44
H-Bond Acceptor 22
H-Bond Donor 18
Rotatable Bonds 8

Synonyms

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12728-25-5
42-(6-amino-3-hydroxyhexan-2-yl)-8,10,16,20,24,26,28,30,32,34,36,38-dodecahydroxy-3,7,9,15,19,21,31,33-octamethyl-23-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclodotetraconta-3,13,17,21,39-pentaen-2-one
Antibiotic 1012-A
SCHEMBL30671506
(3E,13E,17E,21E,39E)-42-(6-Amino-3-hydroxyhexan-2-yl)-8,10,16,20,24,26,28,30,32,34,36,38-dodecahydroxy-3,7,9,15,19,21,31,33-octamethyl-23-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclodotetraconta-3,13,17,21,39-pentaen-2-one

2D Structure

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2D Structure of Desertomycin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7120 71.20%
Caco-2 - 0.8647 86.47%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.5610 56.10%
OATP2B1 inhibitior - 0.8674 86.74%
OATP1B1 inhibitior + 0.8240 82.40%
OATP1B3 inhibitior + 0.9169 91.69%
MATE1 inhibitior - 0.9212 92.12%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9862 98.62%
P-glycoprotein inhibitior + 0.7395 73.95%
P-glycoprotein substrate + 0.7714 77.14%
CYP3A4 substrate + 0.7305 73.05%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8655 86.55%
CYP3A4 inhibition - 0.9406 94.06%
CYP2C9 inhibition - 0.9009 90.09%
CYP2C19 inhibition - 0.8833 88.33%
CYP2D6 inhibition - 0.9020 90.20%
CYP1A2 inhibition - 0.8546 85.46%
CYP2C8 inhibition + 0.7437 74.37%
CYP inhibitory promiscuity - 0.9754 97.54%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6647 66.47%
Eye corrosion - 0.9832 98.32%
Eye irritation - 0.8997 89.97%
Skin irritation - 0.7248 72.48%
Skin corrosion - 0.9262 92.62%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8225 82.25%
Micronuclear - 0.7300 73.00%
Hepatotoxicity - 0.6718 67.18%
skin sensitisation - 0.8562 85.62%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.5889 58.89%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.8519 85.19%
Acute Oral Toxicity (c) III 0.6613 66.13%
Estrogen receptor binding + 0.7907 79.07%
Androgen receptor binding + 0.6874 68.74%
Thyroid receptor binding + 0.6422 64.22%
Glucocorticoid receptor binding + 0.7815 78.15%
Aromatase binding + 0.5609 56.09%
PPAR gamma + 0.8151 81.51%
Honey bee toxicity - 0.6623 66.23%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.7300 73.00%
Fish aquatic toxicity - 0.7265 72.65%

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 99.22% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.18% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.71% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.52% 97.09%
CHEMBL2581 P07339 Cathepsin D 96.96% 98.95%
CHEMBL4581 P52732 Kinesin-like protein 1 95.41% 93.18%
CHEMBL3714130 P46095 G-protein coupled receptor 6 95.23% 97.36%
CHEMBL3401 O75469 Pregnane X receptor 92.16% 94.73%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.20% 96.47%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.65% 93.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.63% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.99% 95.89%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 87.43% 95.58%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.73% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.02% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.62% 99.17%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.93% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.88% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.68% 94.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.60% 85.14%
CHEMBL5255 O00206 Toll-like receptor 4 83.56% 92.50%
CHEMBL3038469 P24941 CDK2/Cyclin A 83.17% 91.38%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 82.64% 96.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.29% 95.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.04% 95.50%
CHEMBL2996 Q05655 Protein kinase C delta 80.83% 97.79%
CHEMBL2514 O95665 Neurotensin receptor 2 80.48% 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 3084125
LOTUS LTS0051463
wikiData Q104394569