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Miophytocen 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 d2493024-45ab-4a2c-8260-6a49a4750cc1
Taxonomy Organoheterocyclic compounds > Oxepanes
IUPAC Name (1R,2S,3R,6Z,8E,10R,14E,19R,23R,24R,26R)-1-hydroxy-10-[(1R)-1-hydroxyethyl]-2,14,22-trimethyl-4,11,17,25-tetraoxapentacyclo[21.3.1.13,26.02,19.019,24]octacosa-6,8,14,21-tetraene-5,16-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H38O8/c1-17-10-12-34-21(19(3)30)7-5-6-8-24(31)36-22-14-23-29(33)15-20-18(2)9-11-28(26(20)37-23,27(22,29)4)16-35-25(32)13-17/h5-9,13,19-23,26,30,33H,10-12,14-16H2,1-4H3/b7-5+,8-6-,17-13+/t19-,20-,21-,22-,23-,26-,27-,28-,29+/m1/s1
InChI Key CMYUURXKIJZUGB-QZANRFNGSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C29H38O8
Molecular Weight 514.60 g/mol
Exact Mass 514.25666817 g/mol
Topological Polar Surface Area (TPSA) 112.00 Ų
XlogP 2.20
Atomic LogP (AlogP) 2.93
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

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5T85BY9B6A
UNII-5T85BY9B6A
(9R-(3E,9R*(R*),10E,12Z,16R*,16As*,17R*,18R*,19ar*,20R*,23ar*))-6,7,16,16a,17,18,19a,20-octahydro-17-hydroxy-9-(1-hydroxyethyl)-5,16a,21-trimethyl-16,18:17,20-dimethano-1H,3H,23H-(1,6,12)trioxacyclooctadecino(3,4-d)(1)benzopyran-3,14(9H)-dione
16,18:17,20-Dimethano-1H,3H,23H-(1,6,12)trioxacyclooctadecino(3,4-d)(1)benzopyran-3,14(9H)-dione, 6,7,16,16a,17,18,19a,20-octahydro-17-hydroxy-9-((1R)-1-hydroxyethyl)-5,16a,21-trimethyl-, (4E,9R,10E,12Z,16R,16aS,17R,18R,19aR,20R,23aR)-
99764-49-5
(1R,2S,3R,6Z,8E,10R,14E,19R,23R,24R,26R)-1-hydroxy-10-((1R)-1-hydroxyethyl)-2,14,22-trimethyl-4,11,17,25-tetraoxapentacyclo(21.3.1.13,26.02,19.019,24)octacosa-6,8,14,21-tetraene-5,16-dione
(1R,2S,3R,6Z,8E,10R,14E,19R,23R,24R,26R)-1-hydroxy-10-[(1R)-1-hydroxyethyl]-2,14,22-trimethyl-4,11,17,25-tetraoxapentacyclo[21.3.1.13,26.02,19.019,24]octacosa-6,8,14,21-tetraene-5,16-dione
RefChem:158991
Q27896945

2D Structure

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2D Structure of Miophytocen A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9362 93.62%
Caco-2 - 0.7064 70.64%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.7790 77.90%
OATP2B1 inhibitior - 0.8602 86.02%
OATP1B1 inhibitior + 0.8817 88.17%
OATP1B3 inhibitior + 0.9486 94.86%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5900 59.00%
BSEP inhibitior + 0.9820 98.20%
P-glycoprotein inhibitior + 0.7808 78.08%
P-glycoprotein substrate + 0.7820 78.20%
CYP3A4 substrate + 0.6942 69.42%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8960 89.60%
CYP3A4 inhibition - 0.9099 90.99%
CYP2C9 inhibition - 0.9150 91.50%
CYP2C19 inhibition - 0.9290 92.90%
CYP2D6 inhibition - 0.9615 96.15%
CYP1A2 inhibition - 0.8816 88.16%
CYP2C8 inhibition + 0.5486 54.86%
CYP inhibitory promiscuity - 0.9841 98.41%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5161 51.61%
Eye corrosion - 0.9917 99.17%
Eye irritation - 0.9391 93.91%
Skin irritation + 0.5531 55.31%
Skin corrosion - 0.9360 93.60%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7339 73.39%
Micronuclear - 0.8200 82.00%
Hepatotoxicity + 0.5551 55.51%
skin sensitisation - 0.8932 89.32%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity + 0.5682 56.82%
Acute Oral Toxicity (c) I 0.5114 51.14%
Estrogen receptor binding + 0.8517 85.17%
Androgen receptor binding + 0.6929 69.29%
Thyroid receptor binding + 0.5189 51.89%
Glucocorticoid receptor binding + 0.8359 83.59%
Aromatase binding + 0.6446 64.46%
PPAR gamma + 0.6117 61.17%
Honey bee toxicity - 0.6697 66.97%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9689 96.89%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.55% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.26% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.69% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.48% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.85% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.90% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.86% 95.56%
CHEMBL2581 P07339 Cathepsin D 91.92% 98.95%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 91.88% 96.47%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.30% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.66% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.72% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.49% 86.33%
CHEMBL1871 P10275 Androgen Receptor 84.29% 96.43%
CHEMBL284 P27487 Dipeptidyl peptidase IV 83.99% 95.69%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 83.88% 98.75%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.49% 96.77%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.00% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 80.46% 97.79%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 80.27% 85.11%

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.
Baccharis coridifolia

Cross-Links

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PubChem 122201252
LOTUS LTS0173325
wikiData Q27896945