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Olimycin 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 546ecfc4-a3ad-4c24-9fdd-8de5e7075fe1
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (9R,10E,12S,13S,16R)-9-ethyl-4,12-dihydroxy-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/C31H35NO8/c1-6-17-7-9-19(33)21(13-15(2)3)40-30(39)31(5)12-11-22(35)32-26-25(31)29(38)23-18(28(26)37)14-16(4)27(36)24(23)20(34)10-8-17/h7,9,11-12,14-15,17,19,21,33,36H,6,8,10,13H2,1-5H3,(H,32,35)/b9-7+/t17-,19-,21-,31+/m0/s1
InChI Key CXZKUXHFVVFGSU-PSDJQMKZSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C31H35NO8
Molecular Weight 549.60 g/mol
Exact Mass 549.23626707 g/mol
Topological Polar Surface Area (TPSA) 147.00 Ų
XlogP 4.60
Atomic LogP (AlogP) 3.90
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Olimycin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9723 97.23%
Caco-2 - 0.7503 75.03%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.6170 61.70%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8055 80.55%
OATP1B3 inhibitior + 0.8850 88.50%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7822 78.22%
BSEP inhibitior + 0.9676 96.76%
P-glycoprotein inhibitior + 0.8180 81.80%
P-glycoprotein substrate + 0.6569 65.69%
CYP3A4 substrate + 0.6875 68.75%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8864 88.64%
CYP3A4 inhibition - 0.5947 59.47%
CYP2C9 inhibition - 0.6977 69.77%
CYP2C19 inhibition - 0.6462 64.62%
CYP2D6 inhibition - 0.8946 89.46%
CYP1A2 inhibition - 0.6509 65.09%
CYP2C8 inhibition + 0.5974 59.74%
CYP inhibitory promiscuity + 0.5305 53.05%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.5150 51.50%
Eye corrosion - 0.9878 98.78%
Eye irritation - 0.9437 94.37%
Skin irritation - 0.7476 74.76%
Skin corrosion - 0.9238 92.38%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear + 0.6700 67.00%
Hepatotoxicity + 0.6177 61.77%
skin sensitisation - 0.8176 81.76%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9281 92.81%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.8422 84.22%
Acute Oral Toxicity (c) III 0.5960 59.60%
Estrogen receptor binding + 0.8062 80.62%
Androgen receptor binding + 0.6467 64.67%
Thyroid receptor binding + 0.5278 52.78%
Glucocorticoid receptor binding + 0.8937 89.37%
Aromatase binding + 0.7179 71.79%
PPAR gamma + 0.7079 70.79%
Honey bee toxicity - 0.8027 80.27%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9910 99.10%

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 98.73% 96.38%
CHEMBL2581 P07339 Cathepsin D 98.67% 98.95%
CHEMBL1937 Q92769 Histone deacetylase 2 95.23% 94.75%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.20% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.80% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.29% 89.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 93.31% 96.21%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 93.07% 95.34%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 92.02% 85.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.86% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.50% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.70% 94.45%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.47% 96.47%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.23% 95.89%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 88.91% 95.52%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.35% 90.71%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 88.16% 83.10%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.84% 97.09%
CHEMBL2073 P07947 Tyrosine-protein kinase YES 87.73% 83.14%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.60% 93.56%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.56% 93.03%
CHEMBL4581 P52732 Kinesin-like protein 1 85.56% 93.18%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.56% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 84.80% 94.73%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.34% 90.08%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 83.42% 80.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.16% 97.25%
CHEMBL4530 P00488 Coagulation factor XIII 83.14% 96.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.71% 96.90%
CHEMBL230 P35354 Cyclooxygenase-2 80.59% 89.63%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.46% 94.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 80.40% 93.40%

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 146684506
LOTUS LTS0152096
wikiData Q104972194