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Isoirumamycin

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 740ed752-5470-4da0-b757-809596ba7355
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name [(2R,3R,4R,6R)-3-hydroxy-6-[[(1R,5S,6S,7E,9R,13E,15R)-1-hydroxy-5-[(2S,3R,4R,6R)-3-hydroxy-4-methyl-6-[(2S,3R)-3-methyl-3-propanoyloxiran-2-yl]heptan-2-yl]-6,14,16-trimethyl-3-oxo-4,19-dioxabicyclo[13.3.1]nonadeca-7,13,16-trien-9-yl]oxy]-2-methyloxan-4-yl] carbamate
SMILES (Canonical) CCC(=O)C1(C(O1)C(C)CC(C)C(C(C)C2C(C=CC(CCCC=C(C3C(=CCC(O3)(CC(=O)O2)O)C)C)OC4CC(C(C(O4)C)O)OC(=O)N)C)O)C
SMILES (Isomeric) CCC(=O)[C@]1([C@@H](O1)[C@H](C)C[C@@H](C)[C@H]([C@H](C)[C@@H]2[C@H](/C=C/[C@@H](CCC/C=C(/[C@@H]3C(=CC[C@@](O3)(CC(=O)O2)O)C)\C)O[C@H]4C[C@H]([C@@H]([C@H](O4)C)O)OC(=O)N)C)O)C
InChI InChI=1S/C41H65NO12/c1-10-31(43)40(9)38(54-40)26(6)19-25(5)34(45)27(7)37-23(3)15-16-29(50-33-20-30(51-39(42)47)35(46)28(8)49-33)14-12-11-13-22(2)36-24(4)17-18-41(48,53-36)21-32(44)52-37/h13,15-17,23,25-30,33-38,45-46,48H,10-12,14,18-21H2,1-9H3,(H2,42,47)/b16-15+,22-13+/t23-,25+,26+,27-,28+,29+,30+,33-,34+,35+,36+,37-,38-,40-,41+/m0/s1
InChI Key VRZYTWVYQGTDGR-GARKSMCDSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C41H65NO12
Molecular Weight 764.00 g/mol
Exact Mass 763.45067651 g/mol
Topological Polar Surface Area (TPSA) 197.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 5.18
H-Bond Acceptor 12
H-Bond Donor 4
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Isoirumamycin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9396 93.96%
Caco-2 - 0.8634 86.34%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.4876 48.76%
OATP2B1 inhibitior - 0.8614 86.14%
OATP1B1 inhibitior + 0.8271 82.71%
OATP1B3 inhibitior + 0.9120 91.20%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8322 83.22%
BSEP inhibitior + 0.9623 96.23%
P-glycoprotein inhibitior + 0.7655 76.55%
P-glycoprotein substrate + 0.7870 78.70%
CYP3A4 substrate + 0.7305 73.05%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8791 87.91%
CYP3A4 inhibition - 0.6132 61.32%
CYP2C9 inhibition - 0.7657 76.57%
CYP2C19 inhibition - 0.7361 73.61%
CYP2D6 inhibition - 0.9001 90.01%
CYP1A2 inhibition - 0.7916 79.16%
CYP2C8 inhibition + 0.7466 74.66%
CYP inhibitory promiscuity - 0.8238 82.38%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5111 51.11%
Eye corrosion - 0.9871 98.71%
Eye irritation - 0.9196 91.96%
Skin irritation - 0.6998 69.98%
Skin corrosion - 0.9162 91.62%
Ames mutagenesis - 0.6270 62.70%
Human Ether-a-go-go-Related Gene inhibition - 0.3850 38.50%
Micronuclear + 0.6700 67.00%
Hepatotoxicity + 0.5500 55.00%
skin sensitisation - 0.8369 83.69%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.9236 92.36%
Acute Oral Toxicity (c) III 0.5138 51.38%
Estrogen receptor binding + 0.8050 80.50%
Androgen receptor binding + 0.6514 65.14%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7770 77.70%
Aromatase binding + 0.5962 59.62%
PPAR gamma + 0.7826 78.26%
Honey bee toxicity - 0.6330 63.30%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9499 94.99%

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
CHEMBL221 P23219 Cyclooxygenase-1 99.50% 90.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.79% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.26% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.38% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.22% 97.09%
CHEMBL2581 P07339 Cathepsin D 95.02% 98.95%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 93.57% 96.47%
CHEMBL230 P35354 Cyclooxygenase-2 93.32% 89.63%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 92.06% 89.34%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.76% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.21% 89.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 91.19% 96.95%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 90.83% 96.21%
CHEMBL2996 Q05655 Protein kinase C delta 90.73% 97.79%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.51% 93.56%
CHEMBL4208 P20618 Proteasome component C5 89.61% 90.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.35% 86.33%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.38% 96.61%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.08% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 87.50% 94.73%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.91% 93.03%
CHEMBL4530 P00488 Coagulation factor XIII 85.93% 96.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.92% 94.45%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.60% 91.07%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.42% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.40% 100.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.92% 96.38%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.71% 100.00%
CHEMBL1871 P10275 Androgen Receptor 80.64% 96.43%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 80.23% 95.17%

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 146682106
LOTUS LTS0106223
wikiData Q105292079