5,8a-Dimethyl-3-propan-2-yl-1,3,4,4a,7,8-hexahydronaphthalen-2-one

Details

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Internal ID bf256f36-00f1-42dd-93ca-93de43a156cd
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids
IUPAC Name 5,8a-dimethyl-3-propan-2-yl-1,3,4,4a,7,8-hexahydronaphthalen-2-one
SMILES (Canonical) CC1=CCCC2(C1CC(C(=O)C2)C(C)C)C
SMILES (Isomeric) CC1=CCCC2(C1CC(C(=O)C2)C(C)C)C
InChI InChI=1S/C15H24O/c1-10(2)12-8-13-11(3)6-5-7-15(13,4)9-14(12)16/h6,10,12-13H,5,7-9H2,1-4H3
InChI Key FNNFCOCGPUYRBG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H24O
Molecular Weight 220.35 g/mol
Exact Mass 220.182715385 g/mol
Topological Polar Surface Area (TPSA) 17.10 Ų
XlogP 3.50
Atomic LogP (AlogP) 3.98
H-Bond Acceptor 1
H-Bond Donor 0
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5,8a-Dimethyl-3-propan-2-yl-1,3,4,4a,7,8-hexahydronaphthalen-2-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 + 0.7906 79.06%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.5630 56.30%
OATP2B1 inhibitior - 0.8501 85.01%
OATP1B1 inhibitior + 0.9513 95.13%
OATP1B3 inhibitior + 0.9424 94.24%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior - 0.7441 74.41%
P-glycoprotein inhibitior - 0.9429 94.29%
P-glycoprotein substrate - 0.7798 77.98%
CYP3A4 substrate + 0.5146 51.46%
CYP2C9 substrate - 0.8039 80.39%
CYP2D6 substrate - 0.7758 77.58%
CYP3A4 inhibition - 0.8338 83.38%
CYP2C9 inhibition - 0.8598 85.98%
CYP2C19 inhibition - 0.6113 61.13%
CYP2D6 inhibition - 0.9594 95.94%
CYP1A2 inhibition - 0.8413 84.13%
CYP2C8 inhibition - 0.9600 96.00%
CYP inhibitory promiscuity - 0.7945 79.45%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.4983 49.83%
Eye corrosion - 0.9809 98.09%
Eye irritation - 0.5918 59.18%
Skin irritation + 0.6513 65.13%
Skin corrosion - 0.9781 97.81%
Ames mutagenesis - 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5965 59.65%
Micronuclear - 0.9500 95.00%
Hepatotoxicity - 0.5779 57.79%
skin sensitisation + 0.8815 88.15%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity - 0.5750 57.50%
Nephrotoxicity + 0.4554 45.54%
Acute Oral Toxicity (c) III 0.6614 66.14%
Estrogen receptor binding - 0.9130 91.30%
Androgen receptor binding - 0.6216 62.16%
Thyroid receptor binding - 0.7278 72.78%
Glucocorticoid receptor binding - 0.6697 66.97%
Aromatase binding - 0.8803 88.03%
PPAR gamma - 0.8371 83.71%
Honey bee toxicity - 0.8435 84.35%
Biodegradation + 0.5750 57.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9906 99.06%

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 98.10% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.00% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.26% 96.09%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 90.04% 93.04%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.49% 94.45%
CHEMBL2581 P07339 Cathepsin D 87.50% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.60% 97.09%
CHEMBL1937 Q92769 Histone deacetylase 2 86.00% 94.75%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.97% 96.77%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.93% 90.71%
CHEMBL4208 P20618 Proteasome component C5 83.37% 90.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.14% 100.00%

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.
Nidorella ulmifolia

Cross-Links

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PubChem 85176852
LOTUS LTS0138704
wikiData Q104998388