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Isaridin 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 401985e0-2913-4797-b22d-10d294b846fc
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (3S,10S,13S,16S,19S)-16-[(4-hydroxyphenyl)methyl]-11,14-dimethyl-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)N1C)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)N1C)C(C)C)C)CC3=CC=C(C=C3)O)CC(C)C
InChI InChI=1S/C36H55N5O8/c1-21(2)18-28-32(44)37-16-15-30(43)49-29(19-22(3)4)35(47)41-17-9-10-27(41)33(45)38-26(20-24-11-13-25(42)14-12-24)34(46)40(8)31(23(5)6)36(48)39(28)7/h11-14,21-23,26-29,31,42H,9-10,15-20H2,1-8H3,(H,37,44)(H,38,45)/t26-,27-,28-,29-,31-/m0/s1
InChI Key IJDTVXRKNBFBLO-OLAIZJASSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C36H55N5O8
Molecular Weight 685.80 g/mol
Exact Mass 685.40506373 g/mol
Topological Polar Surface Area (TPSA) 166.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 2.24
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 7

Synonyms

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CHEMBL3286768

2D Structure

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2D Structure of Isaridin G

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6137 61.37%
Caco-2 - 0.8186 81.86%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Lysosomes 0.4941 49.41%
OATP2B1 inhibitior - 0.5659 56.59%
OATP1B1 inhibitior + 0.8099 80.99%
OATP1B3 inhibitior + 0.9196 91.96%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9299 92.99%
P-glycoprotein inhibitior + 0.7821 78.21%
P-glycoprotein substrate + 0.8442 84.42%
CYP3A4 substrate + 0.6857 68.57%
CYP2C9 substrate - 0.5814 58.14%
CYP2D6 substrate - 0.8018 80.18%
CYP3A4 inhibition - 0.8916 89.16%
CYP2C9 inhibition - 0.8429 84.29%
CYP2C19 inhibition - 0.7809 78.09%
CYP2D6 inhibition - 0.9178 91.78%
CYP1A2 inhibition - 0.9680 96.80%
CYP2C8 inhibition + 0.6151 61.51%
CYP inhibitory promiscuity - 0.9530 95.30%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.6174 61.74%
Eye corrosion - 0.9910 99.10%
Eye irritation - 0.9299 92.99%
Skin irritation - 0.7842 78.42%
Skin corrosion - 0.9256 92.56%
Ames mutagenesis - 0.5854 58.54%
Human Ether-a-go-go-Related Gene inhibition - 0.5661 56.61%
Micronuclear + 0.7400 74.00%
Hepatotoxicity + 0.5357 53.57%
skin sensitisation - 0.8901 89.01%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.8073 80.73%
Acute Oral Toxicity (c) III 0.6419 64.19%
Estrogen receptor binding + 0.7797 77.97%
Androgen receptor binding + 0.6612 66.12%
Thyroid receptor binding + 0.5628 56.28%
Glucocorticoid receptor binding + 0.7277 72.77%
Aromatase binding + 0.6006 60.06%
PPAR gamma + 0.7464 74.64%
Honey bee toxicity - 0.8116 81.16%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.7616 76.16%

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 98.03% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.39% 94.45%
CHEMBL5103 Q969S8 Histone deacetylase 10 96.76% 90.08%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 96.07% 90.93%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.96% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.14% 97.25%
CHEMBL3524 P56524 Histone deacetylase 4 93.90% 92.97%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.67% 95.89%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 92.79% 82.38%
CHEMBL226 P30542 Adenosine A1 receptor 92.40% 95.93%
CHEMBL217 P14416 Dopamine D2 receptor 91.62% 95.62%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.60% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.21% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.38% 97.09%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 89.06% 89.67%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.43% 90.71%
CHEMBL4616 Q92847 Ghrelin receptor 88.41% 92.00%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 88.41% 85.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.47% 89.00%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 87.47% 96.69%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.33% 93.00%
CHEMBL3310 Q96DB2 Histone deacetylase 11 86.70% 88.56%
CHEMBL1902 P62942 FK506-binding protein 1A 86.56% 97.05%
CHEMBL255 P29275 Adenosine A2b receptor 86.39% 98.59%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 85.94% 95.34%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 85.78% 93.40%
CHEMBL4208 P20618 Proteasome component C5 85.78% 90.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 84.51% 97.64%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 84.13% 83.10%
CHEMBL5203 P33316 dUTP pyrophosphatase 83.45% 99.18%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.89% 95.89%
CHEMBL1949 P62937 Cyclophilin A 81.63% 98.57%
CHEMBL206 P03372 Estrogen receptor alpha 80.75% 97.64%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.51% 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 90680629
LOTUS LTS0127815
wikiData Q75068639