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Desertomycin G

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 bdaf7126-6daf-443b-b22e-8a32edf33cc3
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-3,7,9,15,19,21,25,31,33-nonamethyl-23-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclodotetraconta-3,5,13,17,21,39-hexaen-2-one
SMILES (Canonical) CC1C=CCCC(C(C(C(C=CC=C(C(=O)OC(CC=CC(CC(CC(C(C(C(C(CC(CC(C(C(C(C=C(C(C(C=CC1O)C)O)C)OC2C(C(C(C(O2)CO)O)O)O)O)C)O)O)O)C)O)C)O)O)O)C(C)C(CCCN)O)C)C)O)C)O
SMILES (Isomeric) CC1C=CCCC(C(C(C(C=CC=C(C(=O)OC(CC=CC(CC(CC(C(C(C(C(CC(CC(C(C(C(C=C(C(C(C=CC1O)C)O)C)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)C)O)O)O)C)O)C)O)O)O)C(C)C(CCCN)O)C)C)O)C)O
InChI InChI=1S/C62H109NO21/c1-32-16-11-12-20-47(70)38(7)55(75)33(2)17-13-18-35(4)61(81)82-51(37(6)46(69)21-15-25-63)22-14-19-42(65)27-43(66)28-48(71)39(8)56(76)40(9)49(72)29-44(67)30-50(73)41(10)57(77)52(26-36(5)54(74)34(3)23-24-45(32)68)83-62-60(80)59(79)58(78)53(31-64)84-62/h11,13-14,16-19,23-24,26,32-34,37-60,62,64-80H,12,15,20-22,25,27-31,63H2,1-10H3/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+,60+,62+/m1/s1
InChI Key MCROUBPJZPOSSF-KNZUXZTQSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C62H109NO21
Molecular Weight 1204.50 g/mol
Exact Mass 1203.74920949 g/mol
Topological Polar Surface Area (TPSA) 415.00 Ų
XlogP 1.60
Atomic LogP (AlogP) 0.46
H-Bond Acceptor 22
H-Bond Donor 18
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Desertomycin G

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7440 74.40%
Caco-2 - 0.8641 86.41%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.5893 58.93%
OATP2B1 inhibitior - 0.8661 86.61%
OATP1B1 inhibitior + 0.8126 81.26%
OATP1B3 inhibitior + 0.9244 92.44%
MATE1 inhibitior - 0.9212 92.12%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9800 98.00%
P-glycoprotein inhibitior + 0.7400 74.00%
P-glycoprotein substrate + 0.7703 77.03%
CYP3A4 substrate + 0.7269 72.69%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8655 86.55%
CYP3A4 inhibition - 0.9632 96.32%
CYP2C9 inhibition - 0.9092 90.92%
CYP2C19 inhibition - 0.9006 90.06%
CYP2D6 inhibition - 0.9005 90.05%
CYP1A2 inhibition - 0.8560 85.60%
CYP2C8 inhibition + 0.7513 75.13%
CYP inhibitory promiscuity - 0.9764 97.64%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6767 67.67%
Eye corrosion - 0.9824 98.24%
Eye irritation - 0.8995 89.95%
Skin irritation - 0.7275 72.75%
Skin corrosion - 0.9241 92.41%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8331 83.31%
Micronuclear - 0.7100 71.00%
Hepatotoxicity - 0.6698 66.98%
skin sensitisation - 0.8578 85.78%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.6222 62.22%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.8298 82.98%
Acute Oral Toxicity (c) III 0.6382 63.82%
Estrogen receptor binding + 0.7894 78.94%
Androgen receptor binding + 0.6759 67.59%
Thyroid receptor binding + 0.6455 64.55%
Glucocorticoid receptor binding + 0.7871 78.71%
Aromatase binding + 0.5388 53.88%
PPAR gamma + 0.8165 81.65%
Honey bee toxicity - 0.6535 65.35%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.7300 73.00%
Fish aquatic toxicity - 0.8457 84.57%

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 99.10% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.59% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.26% 97.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 97.17% 97.36%
CHEMBL4581 P52732 Kinesin-like protein 1 96.13% 93.18%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.53% 97.25%
CHEMBL2581 P07339 Cathepsin D 94.99% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 93.02% 94.73%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.18% 95.89%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.09% 96.47%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.08% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.84% 86.33%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 86.62% 94.80%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.68% 94.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.63% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.55% 89.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.74% 93.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.47% 95.56%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 80.44% 97.29%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.34% 96.61%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.08% 91.07%

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 146682898
LOTUS LTS0264499
wikiData Q105161397