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[1-acetyloxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-6-oxo-3,4,5,8a-tetrahydro-2H-naphthalen-2-yl] 2-methylbutanoate

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 5e539a85-0232-45ff-97d8-7c80914a6b07
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids
IUPAC Name [1-acetyloxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-6-oxo-3,4,5,8a-tetrahydro-2H-naphthalen-2-yl] 2-methylbutanoate
SMILES (Canonical) CCC(C)C(=O)OC1CCC2(CC(=O)C(=CC2C1(C)OC(=O)C)C(C)(C)O)C
SMILES (Isomeric) CCC(C)C(=O)OC1CCC2(CC(=O)C(=CC2C1(C)OC(=O)C)C(C)(C)O)C
InChI InChI=1S/C22H34O6/c1-8-13(2)19(25)27-18-9-10-21(6)12-16(24)15(20(4,5)26)11-17(21)22(18,7)28-14(3)23/h11,13,17-18,26H,8-10,12H2,1-7H3
InChI Key HTVXGFJKRJQQIP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C22H34O6
Molecular Weight 394.50 g/mol
Exact Mass 394.23553880 g/mol
Topological Polar Surface Area (TPSA) 89.90 Ų
XlogP 3.20
Atomic LogP (AlogP) 3.35
H-Bond Acceptor 6
H-Bond Donor 1
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [1-acetyloxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-6-oxo-3,4,5,8a-tetrahydro-2H-naphthalen-2-yl] 2-methylbutanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9895 98.95%
Caco-2 + 0.6613 66.13%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.7619 76.19%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8681 86.81%
OATP1B3 inhibitior + 0.8929 89.29%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.6684 66.84%
P-glycoprotein inhibitior - 0.4372 43.72%
P-glycoprotein substrate - 0.6398 63.98%
CYP3A4 substrate + 0.6690 66.90%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9177 91.77%
CYP3A4 inhibition - 0.5901 59.01%
CYP2C9 inhibition - 0.8275 82.75%
CYP2C19 inhibition - 0.8286 82.86%
CYP2D6 inhibition - 0.9084 90.84%
CYP1A2 inhibition - 0.8363 83.63%
CYP2C8 inhibition - 0.6496 64.96%
CYP inhibitory promiscuity - 0.7691 76.91%
UGT catelyzed - 0.8000 80.00%
Carcinogenicity (binary) - 0.9243 92.43%
Carcinogenicity (trinary) Non-required 0.6086 60.86%
Eye corrosion - 0.9918 99.18%
Eye irritation - 0.8678 86.78%
Skin irritation + 0.5771 57.71%
Skin corrosion - 0.9507 95.07%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5585 55.85%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.5726 57.26%
skin sensitisation - 0.6795 67.95%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.8725 87.25%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.7465 74.65%
Acute Oral Toxicity (c) III 0.7379 73.79%
Estrogen receptor binding + 0.7851 78.51%
Androgen receptor binding + 0.5303 53.03%
Thyroid receptor binding + 0.6503 65.03%
Glucocorticoid receptor binding + 0.6191 61.91%
Aromatase binding - 0.5231 52.31%
PPAR gamma + 0.5848 58.48%
Honey bee toxicity - 0.7204 72.04%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9962 99.62%

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 99.85% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.47% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.43% 94.45%
CHEMBL2581 P07339 Cathepsin D 96.91% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.74% 91.11%
CHEMBL2996 Q05655 Protein kinase C delta 92.77% 97.79%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.39% 96.77%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 87.93% 93.04%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.73% 92.62%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.66% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.59% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.55% 97.14%
CHEMBL4040 P28482 MAP kinase ERK2 85.08% 83.82%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 85.02% 95.71%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.56% 89.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.92% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.46% 82.69%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.09% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.65% 95.56%
CHEMBL299 P17252 Protein kinase C alpha 82.41% 98.03%
CHEMBL5028 O14672 ADAM10 82.15% 97.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.06% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.68% 95.89%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 80.45% 94.23%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 80.17% 92.68%
CHEMBL1937 Q92769 Histone deacetylase 2 80.05% 94.75%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 80.02% 97.29%

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.
Epaltes brasiliensis

Cross-Links

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PubChem 163005336
LOTUS LTS0227478
wikiData Q105033647