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Inostamycin

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 be473c71-ea00-47e4-8588-8390728f7044
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
IUPAC Name 2-[5-ethyl-6-[6-[5-[5-ethyl-2-hydroxy-5-(1-hydroxybutyl)-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-2,4-dihydroxy-3-methyloxan-2-yl]butanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H68O11/c1-12-17-28(39)36(16-5)19-21(7)38(46,49-36)35(11)18-20(6)32(47-35)25(13-2)30(41)22(8)29(40)23(9)33-26(14-3)31(42)24(10)37(45,48-33)27(15-4)34(43)44/h20-29,31-33,39-40,42,45-46H,12-19H2,1-11H3,(H,43,44)
InChI Key NZJHONRWXITMMC-UHFFFAOYSA-N
Popularity 21 references in papers

Physical and Chemical Properties

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Molecular Formula C38H68O11
Molecular Weight 700.90 g/mol
Exact Mass 700.47616298 g/mol
Topological Polar Surface Area (TPSA) 183.00 Ų
XlogP 5.40
Atomic LogP (AlogP) 4.67
H-Bond Acceptor 10
H-Bond Donor 6
Rotatable Bonds 16

Synonyms

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2-[5-ethyl-6-[6-[5-[5-ethyl-2-hydroxy-5-(1-hydroxybutyl)-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-2,4-dihydroxy-3-methyloxan-2-yl]butanoic acid

2D Structure

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2D Structure of Inostamycin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8056 80.56%
Caco-2 - 0.8614 86.14%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.7785 77.85%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8215 82.15%
OATP1B3 inhibitior + 0.8317 83.17%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.5832 58.32%
P-glycoprotein inhibitior + 0.7597 75.97%
P-glycoprotein substrate + 0.6602 66.02%
CYP3A4 substrate + 0.6707 67.07%
CYP2C9 substrate - 0.8058 80.58%
CYP2D6 substrate - 0.8759 87.59%
CYP3A4 inhibition - 0.6277 62.77%
CYP2C9 inhibition - 0.8779 87.79%
CYP2C19 inhibition - 0.8537 85.37%
CYP2D6 inhibition - 0.9500 95.00%
CYP1A2 inhibition - 0.9126 91.26%
CYP2C8 inhibition + 0.6038 60.38%
CYP inhibitory promiscuity - 0.9553 95.53%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6688 66.88%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9177 91.77%
Skin irritation - 0.5831 58.31%
Skin corrosion - 0.8815 88.15%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4029 40.29%
Micronuclear - 0.8500 85.00%
Hepatotoxicity + 0.6250 62.50%
skin sensitisation - 0.8929 89.29%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.5444 54.44%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.8238 82.38%
Acute Oral Toxicity (c) II 0.5010 50.10%
Estrogen receptor binding + 0.6951 69.51%
Androgen receptor binding + 0.7154 71.54%
Thyroid receptor binding - 0.5450 54.50%
Glucocorticoid receptor binding + 0.7542 75.42%
Aromatase binding + 0.6847 68.47%
PPAR gamma + 0.7108 71.08%
Honey bee toxicity - 0.7384 73.84%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.9197 91.97%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.68% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 97.34% 90.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 96.78% 93.56%
CHEMBL220 P22303 Acetylcholinesterase 95.25% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.01% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.95% 91.11%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 94.34% 96.47%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.26% 97.25%
CHEMBL2581 P07339 Cathepsin D 94.16% 98.95%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.03% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.08% 97.09%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 89.61% 92.86%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 87.82% 98.75%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.64% 95.50%
CHEMBL230 P35354 Cyclooxygenase-2 85.02% 89.63%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.43% 100.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.27% 89.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.02% 96.00%
CHEMBL206 P03372 Estrogen receptor alpha 83.49% 97.64%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.39% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.94% 99.17%
CHEMBL3137261 O14744 PRMT5/MEP50 complex 82.94% 100.00%
CHEMBL2514 O95665 Neurotensin receptor 2 82.30% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.26% 89.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 81.91% 82.50%
CHEMBL5255 O00206 Toll-like receptor 4 81.54% 92.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.38% 99.23%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 80.10% 95.00%

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 3248752
LOTUS LTS0136900
wikiData Q77521530