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5-[2-acetyloxy-2-[1-methyl-2-(6-methyl-5-methylideneheptan-2-yl)-5-oxocyclopentyl]ethyl]-2-hydroxy-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid

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 90cd0c35-8c13-485c-a535-6cce019f757a
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds
IUPAC Name 5-[2-acetyloxy-2-[1-methyl-2-(6-methyl-5-methylideneheptan-2-yl)-5-oxocyclopentyl]ethyl]-2-hydroxy-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
SMILES (Canonical) CC(C)C(=C)CCC(C)C1CCC(=O)C1(C)C(CC2C(=O)CCC3C2(CCC(C3(C)C(=O)O)O)C)OC(=O)C
SMILES (Isomeric) CC(C)C(=C)CCC(C)C1CCC(=O)C1(C)C(CC2C(=O)CCC3C2(CCC(C3(C)C(=O)O)O)C)OC(=O)C
InChI InChI=1S/C32H50O7/c1-18(2)19(3)9-10-20(4)22-11-14-26(35)31(22,7)28(39-21(5)33)17-23-24(34)12-13-25-30(23,6)16-15-27(36)32(25,8)29(37)38/h18,20,22-23,25,27-28,36H,3,9-17H2,1-2,4-8H3,(H,37,38)
InChI Key HUAXMYCKJKYAPN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H50O7
Molecular Weight 546.70 g/mol
Exact Mass 546.35565393 g/mol
Topological Polar Surface Area (TPSA) 118.00 Ų
XlogP 5.90
Atomic LogP (AlogP) 5.77
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5-[2-acetyloxy-2-[1-methyl-2-(6-methyl-5-methylideneheptan-2-yl)-5-oxocyclopentyl]ethyl]-2-hydroxy-1,4a-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9816 98.16%
Caco-2 - 0.6994 69.94%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.7662 76.62%
OATP2B1 inhibitior - 0.7085 70.85%
OATP1B1 inhibitior + 0.8768 87.68%
OATP1B3 inhibitior - 0.5162 51.62%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8032 80.32%
BSEP inhibitior + 0.9071 90.71%
P-glycoprotein inhibitior + 0.7134 71.34%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.7033 70.33%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8668 86.68%
CYP3A4 inhibition - 0.7157 71.57%
CYP2C9 inhibition - 0.7687 76.87%
CYP2C19 inhibition - 0.8541 85.41%
CYP2D6 inhibition - 0.9558 95.58%
CYP1A2 inhibition - 0.8953 89.53%
CYP2C8 inhibition + 0.4551 45.51%
CYP inhibitory promiscuity - 0.8426 84.26%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.7018 70.18%
Eye corrosion - 0.9930 99.30%
Eye irritation - 0.9170 91.70%
Skin irritation + 0.6114 61.14%
Skin corrosion - 0.9441 94.41%
Ames mutagenesis - 0.7591 75.91%
Human Ether-a-go-go-Related Gene inhibition - 0.5227 52.27%
Micronuclear - 0.7500 75.00%
Hepatotoxicity - 0.5724 57.24%
skin sensitisation - 0.7573 75.73%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity + 0.6276 62.76%
Acute Oral Toxicity (c) I 0.7537 75.37%
Estrogen receptor binding + 0.7265 72.65%
Androgen receptor binding + 0.6829 68.29%
Thyroid receptor binding + 0.5699 56.99%
Glucocorticoid receptor binding + 0.7618 76.18%
Aromatase binding + 0.6965 69.65%
PPAR gamma + 0.5937 59.37%
Honey bee toxicity - 0.7522 75.22%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 1.0000 100.00%

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 97.51% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.22% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.88% 94.45%
CHEMBL2581 P07339 Cathepsin D 94.25% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 92.66% 83.82%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 92.21% 92.62%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.18% 99.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.78% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.13% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.01% 95.89%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.54% 96.77%
CHEMBL3837 P07711 Cathepsin L 85.56% 96.61%
CHEMBL221 P23219 Cyclooxygenase-1 84.84% 90.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.17% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.40% 99.17%
CHEMBL340 P08684 Cytochrome P450 3A4 82.95% 91.19%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.01% 93.56%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.93% 93.04%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.72% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.75% 86.33%

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 139588358
LOTUS LTS0047726
wikiData Q104168396