[4a-(Hydroxymethyl)-8-methyl-6-oxo-2-propan-2-yl-1,2,3,4,5,8a-hexahydronaphthalen-1-yl] acetate

Details

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Internal ID 4d4894d2-68f5-41d4-8e1c-924997355b99
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids
IUPAC Name [4a-(hydroxymethyl)-8-methyl-6-oxo-2-propan-2-yl-1,2,3,4,5,8a-hexahydronaphthalen-1-yl] acetate
SMILES (Canonical) CC1=CC(=O)CC2(C1C(C(CC2)C(C)C)OC(=O)C)CO
SMILES (Isomeric) CC1=CC(=O)CC2(C1C(C(CC2)C(C)C)OC(=O)C)CO
InChI InChI=1S/C17H26O4/c1-10(2)14-5-6-17(9-18)8-13(20)7-11(3)15(17)16(14)21-12(4)19/h7,10,14-16,18H,5-6,8-9H2,1-4H3
InChI Key OAASJLOTHOKQQN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C17H26O4
Molecular Weight 294.40 g/mol
Exact Mass 294.18310931 g/mol
Topological Polar Surface Area (TPSA) 63.60 Ų
XlogP 1.70
Atomic LogP (AlogP) 2.50
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [4a-(Hydroxymethyl)-8-methyl-6-oxo-2-propan-2-yl-1,2,3,4,5,8a-hexahydronaphthalen-1-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9866 98.66%
Caco-2 + 0.5534 55.34%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.9173 91.73%
OATP2B1 inhibitior - 0.8581 85.81%
OATP1B1 inhibitior + 0.9044 90.44%
OATP1B3 inhibitior + 0.8320 83.20%
MATE1 inhibitior - 0.6400 64.00%
OCT2 inhibitior - 0.5776 57.76%
BSEP inhibitior - 0.9452 94.52%
P-glycoprotein inhibitior - 0.8891 88.91%
P-glycoprotein substrate - 0.7106 71.06%
CYP3A4 substrate + 0.6013 60.13%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9109 91.09%
CYP3A4 inhibition - 0.6719 67.19%
CYP2C9 inhibition - 0.6882 68.82%
CYP2C19 inhibition - 0.8265 82.65%
CYP2D6 inhibition - 0.8945 89.45%
CYP1A2 inhibition - 0.7443 74.43%
CYP2C8 inhibition - 0.8882 88.82%
CYP inhibitory promiscuity - 0.7219 72.19%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6854 68.54%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.9313 93.13%
Skin irritation - 0.6024 60.24%
Skin corrosion - 0.9641 96.41%
Ames mutagenesis - 0.8423 84.23%
Human Ether-a-go-go-Related Gene inhibition - 0.5915 59.15%
Micronuclear - 0.7600 76.00%
Hepatotoxicity - 0.5784 57.84%
skin sensitisation - 0.7217 72.17%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.6879 68.79%
Acute Oral Toxicity (c) III 0.8214 82.14%
Estrogen receptor binding + 0.5953 59.53%
Androgen receptor binding + 0.6395 63.95%
Thyroid receptor binding - 0.5380 53.80%
Glucocorticoid receptor binding + 0.5748 57.48%
Aromatase binding - 0.7256 72.56%
PPAR gamma - 0.6850 68.50%
Honey bee toxicity - 0.8691 86.91%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.7150 71.50%
Fish aquatic toxicity + 0.9859 98.59%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.09% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.57% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.19% 94.45%
CHEMBL2581 P07339 Cathepsin D 94.10% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.98% 91.11%
CHEMBL1937 Q92769 Histone deacetylase 2 88.48% 94.75%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 87.79% 93.04%
CHEMBL340 P08684 Cytochrome P450 3A4 85.37% 91.19%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.84% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.51% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.17% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.59% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.56% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.17% 89.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 81.98% 94.80%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.67% 95.89%

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.
Plectranthus montanus

Cross-Links

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PubChem 85265476
LOTUS LTS0035534
wikiData Q105188559