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Desmethylisaridin 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 3f6f78e8-36ab-4360-8046-61e6aa493ac5
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (3S,10S,13S,16S,19S)-16-[(4-hydroxyphenyl)methyl]-14-methyl-3,10-bis(2-methylpropyl)-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
SMILES (Canonical) CC(C)CC1C(=O)NCCC(=O)OC(C(=O)N2CCCC2C(=O)NC(C(=O)N(C(C(=O)N1)C(C)C)C)CC3=CC=C(C=C3)O)CC(C)C
SMILES (Isomeric) CC(C)C[C@H]1C(=O)NCCC(=O)O[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N([C@H](C(=O)N1)C(C)C)C)CC3=CC=C(C=C3)O)CC(C)C
InChI InChI=1S/C35H53N5O8/c1-20(2)17-25-31(43)36-15-14-29(42)48-28(18-21(3)4)35(47)40-16-8-9-27(40)32(44)38-26(19-23-10-12-24(41)13-11-23)34(46)39(7)30(22(5)6)33(45)37-25/h10-13,20-22,25-28,30,41H,8-9,14-19H2,1-7H3,(H,36,43)(H,37,45)(H,38,44)/t25-,26-,27-,28-,30-/m0/s1
InChI Key HHULIGBQYWXQSW-KGEMVMTLSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C35H53N5O8
Molecular Weight 671.80 g/mol
Exact Mass 671.38941367 g/mol
Topological Polar Surface Area (TPSA) 174.00 Ų
XlogP 3.90
Atomic LogP (AlogP) 1.90
H-Bond Acceptor 8
H-Bond Donor 4
Rotatable Bonds 7

Synonyms

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CHEMBL3286769

2D Structure

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2D Structure of Desmethylisaridin G

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6700 67.00%
Caco-2 - 0.8350 83.50%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.4652 46.52%
OATP2B1 inhibitior + 0.5725 57.25%
OATP1B1 inhibitior + 0.8143 81.43%
OATP1B3 inhibitior + 0.9251 92.51%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9529 95.29%
P-glycoprotein inhibitior + 0.7767 77.67%
P-glycoprotein substrate + 0.8405 84.05%
CYP3A4 substrate + 0.6767 67.67%
CYP2C9 substrate - 0.5814 58.14%
CYP2D6 substrate - 0.8018 80.18%
CYP3A4 inhibition - 0.8667 86.67%
CYP2C9 inhibition - 0.8193 81.93%
CYP2C19 inhibition - 0.8302 83.02%
CYP2D6 inhibition - 0.9303 93.03%
CYP1A2 inhibition - 0.9541 95.41%
CYP2C8 inhibition + 0.5777 57.77%
CYP inhibitory promiscuity - 0.9709 97.09%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.6100 61.00%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.9336 93.36%
Skin irritation - 0.7824 78.24%
Skin corrosion - 0.9265 92.65%
Ames mutagenesis - 0.6254 62.54%
Human Ether-a-go-go-Related Gene inhibition - 0.5659 56.59%
Micronuclear + 0.7700 77.00%
Hepatotoxicity + 0.5428 54.28%
skin sensitisation - 0.8872 88.72%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.8355 83.55%
Acute Oral Toxicity (c) III 0.6165 61.65%
Estrogen receptor binding + 0.7692 76.92%
Androgen receptor binding + 0.6580 65.80%
Thyroid receptor binding + 0.5591 55.91%
Glucocorticoid receptor binding + 0.6975 69.75%
Aromatase binding + 0.6192 61.92%
PPAR gamma + 0.7506 75.06%
Honey bee toxicity - 0.8002 80.02%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.6572 65.72%

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
CHEMBL2581 P07339 Cathepsin D 99.76% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.83% 96.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 96.81% 90.08%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.35% 94.45%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 95.20% 90.93%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 94.02% 82.38%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.79% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.27% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.37% 97.09%
CHEMBL3524 P56524 Histone deacetylase 4 92.13% 92.97%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.05% 85.14%
CHEMBL4616 Q92847 Ghrelin receptor 91.03% 92.00%
CHEMBL217 P14416 Dopamine D2 receptor 90.66% 95.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.32% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.99% 91.11%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 88.68% 89.67%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 88.45% 96.69%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 88.43% 85.00%
CHEMBL3310 Q96DB2 Histone deacetylase 11 87.96% 88.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.78% 90.71%
CHEMBL1902 P62942 FK506-binding protein 1A 87.53% 97.05%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.30% 89.00%
CHEMBL226 P30542 Adenosine A1 receptor 86.88% 95.93%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 84.12% 95.34%
CHEMBL333 P08253 Matrix metalloproteinase-2 83.99% 96.31%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 83.96% 97.64%
CHEMBL255 P29275 Adenosine A2b receptor 83.80% 98.59%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.78% 100.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 82.37% 93.40%
CHEMBL4208 P20618 Proteasome component C5 82.07% 90.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.06% 93.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.31% 95.89%
CHEMBL5203 P33316 dUTP pyrophosphatase 81.24% 99.18%

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 90680630
LOTUS LTS0027938
wikiData Q77384347