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40-hydroxy oligomycin 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 cddb1634-9dd1-406b-8563-727dae6d1d3a
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (1R,4E,5'S,6S,6'S,7R,8S,10R,11R,12S,14R,15S,16S,18E,20E,22R,25S,27S,28S,29R)-22-ethyl-7,11,14,15-tetrahydroxy-16-(hydroxymethyl)-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,28,29-octamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,3',9,13-tetrone
SMILES (Canonical) CCC1CCC2C(C(C(C3(O2)C(=O)CC(C(O3)CC(C)O)C)C)OC(=O)C=CC(C(C(C(=O)C(C(C(C(=O)C(C(C(CC=CC=C1)CO)O)(C)O)C)O)C)C)O)C)C
SMILES (Isomeric) CC[C@@H]\1CC[C@H]2[C@H]([C@H]([C@@H]([C@]3(O2)C(=O)C[C@@H]([C@@H](O3)C[C@@H](C)O)C)C)OC(=O)/C=C/[C@@H]([C@H]([C@@H](C(=O)[C@@H]([C@H]([C@@H](C(=O)[C@]([C@H]([C@@H](C/C=C/C=C1)CO)O)(C)O)C)O)C)C)O)C)C
InChI InChI=1S/C45H72O13/c1-11-32-15-13-12-14-16-33(23-46)43(54)44(10,55)42(53)30(8)40(52)29(7)39(51)28(6)38(50)24(2)17-20-37(49)56-41-27(5)34(19-18-32)57-45(31(41)9)36(48)21-25(3)35(58-45)22-26(4)47/h12-15,17,20,24-35,38,40-41,43,46-47,50,52,54-55H,11,16,18-19,21-23H2,1-10H3/b14-12+,15-13+,20-17+/t24-,25-,26+,27+,28-,29-,30-,31-,32-,33-,34-,35-,38+,40+,41+,43-,44-,45+/m0/s1
InChI Key YOZZPIPXUJKGKJ-LTXUUYMMSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C45H72O13
Molecular Weight 821.00 g/mol
Exact Mass 820.49729235 g/mol
Topological Polar Surface Area (TPSA) 217.00 Ų
XlogP 5.40
Atomic LogP (AlogP) 4.03
H-Bond Acceptor 13
H-Bond Donor 6
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 40-hydroxy oligomycin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5486 54.86%
Caco-2 - 0.8686 86.86%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.7460 74.60%
OATP2B1 inhibitior - 0.8637 86.37%
OATP1B1 inhibitior - 0.3862 38.62%
OATP1B3 inhibitior - 0.2368 23.68%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9530 95.30%
P-glycoprotein inhibitior + 0.7658 76.58%
P-glycoprotein substrate + 0.7711 77.11%
CYP3A4 substrate + 0.7138 71.38%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8965 89.65%
CYP3A4 inhibition + 0.5591 55.91%
CYP2C9 inhibition - 0.9208 92.08%
CYP2C19 inhibition - 0.9150 91.50%
CYP2D6 inhibition - 0.9545 95.45%
CYP1A2 inhibition - 0.9283 92.83%
CYP2C8 inhibition + 0.7057 70.57%
CYP inhibitory promiscuity - 0.9791 97.91%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6453 64.53%
Eye corrosion - 0.9913 99.13%
Eye irritation - 0.9114 91.14%
Skin irritation - 0.5870 58.70%
Skin corrosion - 0.9333 93.33%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6910 69.10%
Micronuclear - 0.8300 83.00%
Hepatotoxicity + 0.6354 63.54%
skin sensitisation - 0.9152 91.52%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.6000 60.00%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) III 0.6299 62.99%
Estrogen receptor binding + 0.8007 80.07%
Androgen receptor binding + 0.7290 72.90%
Thyroid receptor binding + 0.5883 58.83%
Glucocorticoid receptor binding + 0.7689 76.89%
Aromatase binding + 0.5366 53.66%
PPAR gamma + 0.7821 78.21%
Honey bee toxicity - 0.6394 63.94%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.8929 89.29%

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
CHEMBL2581 P07339 Cathepsin D 97.59% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.22% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.05% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.71% 97.25%
CHEMBL4040 P28482 MAP kinase ERK2 94.52% 83.82%
CHEMBL221 P23219 Cyclooxygenase-1 94.15% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.34% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.96% 96.77%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.68% 85.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.39% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.22% 99.23%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.61% 96.61%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.50% 95.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.25% 93.56%
CHEMBL4105838 Q96GG9 DCN1-like protein 1 87.08% 95.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.84% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.21% 95.89%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.20% 90.08%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.25% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.87% 97.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.46% 94.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.61% 93.03%
CHEMBL1937 Q92769 Histone deacetylase 2 80.20% 94.75%

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 139586725
LOTUS LTS0158878
wikiData Q77513142