(1-Hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl) 2-methylpropanoate

Details

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Internal ID 6406b604-6cf0-4510-ba53-75b78580a4cb
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name (1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl) 2-methylpropanoate
SMILES (Canonical) CC(C)C(=O)OC1CCC2(CC(=O)C(=C(C)C)CC2C1(C)O)C
SMILES (Isomeric) CC(C)C(=O)OC1CCC2(CC(=O)C(=C(C)C)CC2C1(C)O)C
InChI InChI=1S/C19H30O4/c1-11(2)13-9-15-18(5,10-14(13)20)8-7-16(19(15,6)22)23-17(21)12(3)4/h12,15-16,22H,7-10H2,1-6H3
InChI Key KSKDYHFBFHZPQV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C19H30O4
Molecular Weight 322.40 g/mol
Exact Mass 322.21440943 g/mol
Topological Polar Surface Area (TPSA) 63.60 Ų
XlogP 3.40
Atomic LogP (AlogP) 3.42
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1-Hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl) 2-methylpropanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9893 98.93%
Caco-2 + 0.7548 75.48%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.8940 89.40%
OATP2B1 inhibitior - 0.8605 86.05%
OATP1B1 inhibitior + 0.9254 92.54%
OATP1B3 inhibitior - 0.3297 32.97%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.6071 60.71%
BSEP inhibitior - 0.7602 76.02%
P-glycoprotein inhibitior - 0.7236 72.36%
P-glycoprotein substrate - 0.8482 84.82%
CYP3A4 substrate + 0.6295 62.95%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9177 91.77%
CYP3A4 inhibition - 0.7604 76.04%
CYP2C9 inhibition - 0.8733 87.33%
CYP2C19 inhibition - 0.8475 84.75%
CYP2D6 inhibition - 0.9454 94.54%
CYP1A2 inhibition - 0.7654 76.54%
CYP2C8 inhibition - 0.9069 90.69%
CYP inhibitory promiscuity - 0.9387 93.87%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9843 98.43%
Carcinogenicity (trinary) Non-required 0.6539 65.39%
Eye corrosion - 0.9938 99.38%
Eye irritation - 0.7378 73.78%
Skin irritation + 0.5862 58.62%
Skin corrosion - 0.9662 96.62%
Ames mutagenesis - 0.7600 76.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6325 63.25%
Micronuclear - 0.7200 72.00%
Hepatotoxicity - 0.5334 53.34%
skin sensitisation - 0.5461 54.61%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity + 0.6387 63.87%
Acute Oral Toxicity (c) III 0.6185 61.85%
Estrogen receptor binding + 0.7034 70.34%
Androgen receptor binding - 0.5203 52.03%
Thyroid receptor binding + 0.5620 56.20%
Glucocorticoid receptor binding - 0.5056 50.56%
Aromatase binding - 0.6963 69.63%
PPAR gamma + 0.6087 60.87%
Honey bee toxicity - 0.7967 79.67%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5900 59.00%
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
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.73% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.63% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.56% 94.45%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 95.35% 85.30%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.23% 91.11%
CHEMBL2581 P07339 Cathepsin D 94.53% 98.95%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 94.33% 96.77%
CHEMBL299 P17252 Protein kinase C alpha 93.30% 98.03%
CHEMBL340 P08684 Cytochrome P450 3A4 90.13% 91.19%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.38% 95.56%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 87.28% 80.96%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.81% 92.62%
CHEMBL1937 Q92769 Histone deacetylase 2 86.31% 94.75%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 85.27% 93.04%
CHEMBL2996 Q05655 Protein kinase C delta 84.72% 97.79%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.63% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.61% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.14% 97.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.86% 90.08%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.59% 95.89%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 80.72% 92.95%
CHEMBL4040 P28482 MAP kinase ERK2 80.44% 83.82%

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.
Tessaria integrifolia

Cross-Links

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PubChem 163010017
LOTUS LTS0221323
wikiData Q105186317