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Olimycin A

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 dbc5c51c-52d0-402b-840e-14504f6cb7e7
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (9R,10E,13S,16R)-9-ethyl-4-hydroxy-3,16-dimethyl-13-(2-methylpropyl)-14-oxa-20-azatetracyclo[19.3.1.05,24.016,22]pentacosa-1(24),2,4,10,17,21-hexaene-6,15,19,23,25-pentone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H35NO7/c1-6-18-8-7-9-19(14-16(2)3)39-30(38)31(5)13-12-22(34)32-26-25(31)29(37)23-20(28(26)36)15-17(4)27(35)24(23)21(33)11-10-18/h7-8,12-13,15-16,18-19,35H,6,9-11,14H2,1-5H3,(H,32,34)/b8-7+/t18-,19+,31+/m0/s1
InChI Key YNIHZPXTQKTVBC-BACFDPDBSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C31H35NO7
Molecular Weight 533.60 g/mol
Exact Mass 533.24135246 g/mol
Topological Polar Surface Area (TPSA) 127.00 Ų
XlogP 5.70
Atomic LogP (AlogP) 4.93
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Olimycin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9731 97.31%
Caco-2 - 0.7218 72.18%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.6330 63.30%
OATP2B1 inhibitior - 0.8604 86.04%
OATP1B1 inhibitior + 0.7994 79.94%
OATP1B3 inhibitior + 0.9196 91.96%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7072 70.72%
BSEP inhibitior + 0.9901 99.01%
P-glycoprotein inhibitior + 0.8481 84.81%
P-glycoprotein substrate + 0.6337 63.37%
CYP3A4 substrate + 0.6822 68.22%
CYP2C9 substrate - 0.8058 80.58%
CYP2D6 substrate - 0.8893 88.93%
CYP3A4 inhibition + 0.5604 56.04%
CYP2C9 inhibition - 0.7131 71.31%
CYP2C19 inhibition - 0.6292 62.92%
CYP2D6 inhibition - 0.8969 89.69%
CYP1A2 inhibition - 0.6376 63.76%
CYP2C8 inhibition + 0.5850 58.50%
CYP inhibitory promiscuity + 0.5192 51.92%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8911 89.11%
Carcinogenicity (trinary) Non-required 0.5339 53.39%
Eye corrosion - 0.9881 98.81%
Eye irritation - 0.9387 93.87%
Skin irritation - 0.7527 75.27%
Skin corrosion - 0.9279 92.79%
Ames mutagenesis + 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3805 38.05%
Micronuclear + 0.6500 65.00%
Hepatotoxicity + 0.6552 65.52%
skin sensitisation - 0.8132 81.32%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9392 93.92%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.7998 79.98%
Acute Oral Toxicity (c) III 0.5872 58.72%
Estrogen receptor binding + 0.8243 82.43%
Androgen receptor binding + 0.6560 65.60%
Thyroid receptor binding + 0.5157 51.57%
Glucocorticoid receptor binding + 0.9031 90.31%
Aromatase binding + 0.7704 77.04%
PPAR gamma + 0.7671 76.71%
Honey bee toxicity - 0.8053 80.53%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9957 99.57%

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
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 99.51% 96.38%
CHEMBL2581 P07339 Cathepsin D 98.39% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.56% 91.11%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 96.18% 96.21%
CHEMBL1937 Q92769 Histone deacetylase 2 95.27% 94.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.31% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.58% 95.56%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 93.57% 95.34%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 91.91% 96.47%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 91.48% 95.52%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.86% 99.23%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 89.74% 85.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.45% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.76% 95.89%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.39% 93.03%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.16% 90.71%
CHEMBL4530 P00488 Coagulation factor XIII 87.66% 96.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.57% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.55% 97.09%
CHEMBL4581 P52732 Kinesin-like protein 1 86.68% 93.18%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.29% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.04% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.91% 96.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.42% 90.08%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.56% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.96% 94.00%
CHEMBL3401 O75469 Pregnane X receptor 82.76% 94.73%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 82.63% 83.10%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 82.43% 93.40%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.81% 99.15%

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 146684505
LOTUS LTS0054624
wikiData Q105350950