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3,21-Dihydroxy-4,6,8,10,12-pentamethyl-15-oxa-22-azaheptacyclo[12.9.3.216,19.11,21.04,25.07,26.08,13]nonacos-5-ene-23,24-dione

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 fefe9927-ff6e-4623-b9ff-502f00399321
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds
IUPAC Name 3,21-dihydroxy-4,6,8,10,12-pentamethyl-15-oxa-22-azaheptacyclo[12.9.3.216,19.11,21.04,25.07,26.08,13]nonacos-5-ene-23,24-dione
SMILES (Canonical) CC1CC(C2C3C4C(C2(C1)C)C(=CC5(C4C(=O)C6(CC5O)CC(CC7CCC(O3)CC7)(NC6=O)O)C)C)C
SMILES (Isomeric) CC1CC(C2C3C4C(C2(C1)C)C(=CC5(C4C(=O)C6(CC5O)CC(CC7CCC(O3)CC7)(NC6=O)O)C)C)C
InChI InChI=1S/C32H47NO5/c1-16-10-17(2)24-26-22-23(30(24,5)11-16)18(3)12-29(4)21(34)14-31(27(35)25(22)29)15-32(37,33-28(31)36)13-19-6-8-20(38-26)9-7-19/h12,16-17,19-26,34,37H,6-11,13-15H2,1-5H3,(H,33,36)
InChI Key GJBRNWIRRXYOMO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H47NO5
Molecular Weight 525.70 g/mol
Exact Mass 525.34542360 g/mol
Topological Polar Surface Area (TPSA) 95.90 Ų
XlogP 4.40
Atomic LogP (AlogP) 4.38
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3,21-Dihydroxy-4,6,8,10,12-pentamethyl-15-oxa-22-azaheptacyclo[12.9.3.216,19.11,21.04,25.07,26.08,13]nonacos-5-ene-23,24-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9930 99.30%
Caco-2 - 0.7264 72.64%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.6666 66.66%
OATP2B1 inhibitior - 0.8586 85.86%
OATP1B1 inhibitior + 0.8656 86.56%
OATP1B3 inhibitior + 0.9322 93.22%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5414 54.14%
BSEP inhibitior + 0.6471 64.71%
P-glycoprotein inhibitior - 0.5399 53.99%
P-glycoprotein substrate + 0.6559 65.59%
CYP3A4 substrate + 0.7085 70.85%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8403 84.03%
CYP3A4 inhibition - 0.8570 85.70%
CYP2C9 inhibition - 0.8431 84.31%
CYP2C19 inhibition - 0.8450 84.50%
CYP2D6 inhibition - 0.9485 94.85%
CYP1A2 inhibition - 0.8382 83.82%
CYP2C8 inhibition + 0.5219 52.19%
CYP inhibitory promiscuity - 0.8610 86.10%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.4171 41.71%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9645 96.45%
Skin irritation - 0.6928 69.28%
Skin corrosion - 0.9133 91.33%
Ames mutagenesis - 0.5323 53.23%
Human Ether-a-go-go-Related Gene inhibition - 0.5233 52.33%
Micronuclear + 0.6200 62.00%
Hepatotoxicity + 0.5625 56.25%
skin sensitisation - 0.8372 83.72%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.5656 56.56%
Acute Oral Toxicity (c) III 0.4429 44.29%
Estrogen receptor binding + 0.7714 77.14%
Androgen receptor binding + 0.7269 72.69%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7594 75.94%
Aromatase binding + 0.7346 73.46%
PPAR gamma + 0.6437 64.37%
Honey bee toxicity - 0.7505 75.05%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9343 93.43%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.85% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.96% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.84% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.59% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.23% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.44% 85.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.40% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.38% 95.56%
CHEMBL2581 P07339 Cathepsin D 87.44% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 87.15% 94.73%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.04% 94.45%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 86.98% 86.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 85.86% 93.40%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.79% 86.33%
CHEMBL4530 P00488 Coagulation factor XIII 85.65% 96.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.91% 92.94%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.23% 97.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.33% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.76% 95.89%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.11% 93.04%
CHEMBL1871 P10275 Androgen Receptor 81.86% 96.43%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.46% 94.00%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 80.55% 94.78%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 162815473
LOTUS LTS0256537
wikiData Q105106942