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Inostamycin B

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 ea83a78b-d46f-4eb7-bcab-549fc20019e0
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]propanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H66O11/c1-12-16-27(38)35(15-4)18-20(6)37(45,48-35)34(11)17-19(5)31(46-34)25(13-2)29(40)21(7)28(39)22(8)32-26(14-3)30(41)23(9)36(44,47-32)24(10)33(42)43/h19-28,30-32,38-39,41,44-45H,12-18H2,1-11H3,(H,42,43)
InChI Key FDZNXTGCMDKIGY-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C37H66O11
Molecular Weight 686.90 g/mol
Exact Mass 686.46051292 g/mol
Topological Polar Surface Area (TPSA) 183.00 Ų
XlogP 5.00
Atomic LogP (AlogP) 4.28
H-Bond Acceptor 10
H-Bond Donor 6
Rotatable Bonds 15

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]propanoic acid
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)propanoic acid
RefChem:148384
SCHEMBL29884766
CHEBI:217294

2D Structure

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2D Structure of Inostamycin B

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 - 0.8619 86.19%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.7785 77.85%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8218 82.18%
OATP1B3 inhibitior + 0.8317 83.17%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.6088 60.88%
P-glycoprotein inhibitior + 0.7589 75.89%
P-glycoprotein substrate + 0.6370 63.70%
CYP3A4 substrate + 0.6645 66.45%
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 + 0.5687 56.87%
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 - 0.9171 91.71%
Skin irritation - 0.5831 58.31%
Skin corrosion - 0.8815 88.15%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4334 43.34%
Micronuclear - 0.8500 85.00%
Hepatotoxicity + 0.5875 58.75%
skin sensitisation - 0.8929 89.29%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.5444 54.44%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.8097 80.97%
Acute Oral Toxicity (c) II 0.5010 50.10%
Estrogen receptor binding + 0.6721 67.21%
Androgen receptor binding + 0.7189 71.89%
Thyroid receptor binding - 0.5526 55.26%
Glucocorticoid receptor binding + 0.7394 73.94%
Aromatase binding + 0.6863 68.63%
PPAR gamma + 0.7043 70.43%
Honey bee toxicity - 0.7173 71.73%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6800 68.00%
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 98.65% 96.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 96.43% 93.56%
CHEMBL221 P23219 Cyclooxygenase-1 95.29% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.04% 91.11%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 95.00% 96.47%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.96% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.36% 85.14%
CHEMBL2581 P07339 Cathepsin D 94.30% 98.95%
CHEMBL218 P21554 Cannabinoid CB1 receptor 93.24% 96.61%
CHEMBL220 P22303 Acetylcholinesterase 89.59% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.18% 97.09%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 87.60% 92.86%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.59% 96.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.75% 95.50%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 85.41% 82.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.78% 100.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 84.04% 98.75%
CHEMBL3137261 O14744 PRMT5/MEP50 complex 83.23% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.20% 100.00%
CHEMBL2514 O95665 Neurotensin receptor 2 82.80% 100.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 82.62% 95.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.60% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.49% 99.17%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.21% 89.50%
CHEMBL5255 O00206 Toll-like receptor 4 81.33% 92.50%
CHEMBL206 P03372 Estrogen receptor alpha 81.26% 97.64%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.24% 99.23%
CHEMBL340 P08684 Cytochrome P450 3A4 81.07% 91.19%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 80.44% 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 10462274
LOTUS LTS0272869
wikiData Q104993874