1-[(3aR,4S,7aR)-3a,4-dimethyl-1,4,5,6,7,7a-hexahydroinden-2-yl]ethanone

Details

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Internal ID 75016714-4c27-456c-9236-00168687cacb
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones
IUPAC Name 1-[(3aR,4S,7aR)-3a,4-dimethyl-1,4,5,6,7,7a-hexahydroinden-2-yl]ethanone
SMILES (Canonical) CC1CCCC2C1(C=C(C2)C(=O)C)C
SMILES (Isomeric) C[C@H]1CCC[C@H]2[C@@]1(C=C(C2)C(=O)C)C
InChI InChI=1S/C13H20O/c1-9-5-4-6-12-7-11(10(2)14)8-13(9,12)3/h8-9,12H,4-7H2,1-3H3/t9-,12+,13+/m0/s1
InChI Key WKNLFMXMEHMEGH-ZWKOPEQDSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C13H20O
Molecular Weight 192.30 g/mol
Exact Mass 192.151415257 g/mol
Topological Polar Surface Area (TPSA) 17.10 Ų
XlogP 3.60
Atomic LogP (AlogP) 3.35
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 1-[(3aR,4S,7aR)-3a,4-dimethyl-1,4,5,6,7,7a-hexahydroinden-2-yl]ethanone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9968 99.68%
Caco-2 + 0.9427 94.27%
Blood Brain Barrier + 0.9250 92.50%
Human oral bioavailability + 0.6571 65.71%
Subcellular localzation Lysosomes 0.5417 54.17%
OATP2B1 inhibitior - 0.8447 84.47%
OATP1B1 inhibitior + 0.9155 91.55%
OATP1B3 inhibitior + 0.9273 92.73%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior - 0.8666 86.66%
P-glycoprotein inhibitior - 0.9331 93.31%
P-glycoprotein substrate - 0.8863 88.63%
CYP3A4 substrate - 0.5304 53.04%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8495 84.95%
CYP3A4 inhibition - 0.8635 86.35%
CYP2C9 inhibition - 0.8381 83.81%
CYP2C19 inhibition - 0.7549 75.49%
CYP2D6 inhibition - 0.9546 95.46%
CYP1A2 inhibition - 0.6698 66.98%
CYP2C8 inhibition - 0.9214 92.14%
CYP inhibitory promiscuity - 0.6452 64.52%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.4830 48.30%
Eye corrosion - 0.9633 96.33%
Eye irritation - 0.6305 63.05%
Skin irritation + 0.6980 69.80%
Skin corrosion - 0.9886 98.86%
Ames mutagenesis - 0.8000 80.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5301 53.01%
Micronuclear - 0.9900 99.00%
Hepatotoxicity + 0.6836 68.36%
skin sensitisation + 0.8915 89.15%
Respiratory toxicity - 0.7333 73.33%
Reproductive toxicity + 0.5111 51.11%
Mitochondrial toxicity - 0.6625 66.25%
Nephrotoxicity - 0.6214 62.14%
Acute Oral Toxicity (c) III 0.6065 60.65%
Estrogen receptor binding - 0.7778 77.78%
Androgen receptor binding - 0.6865 68.65%
Thyroid receptor binding - 0.7328 73.28%
Glucocorticoid receptor binding - 0.7841 78.41%
Aromatase binding - 0.8001 80.01%
PPAR gamma - 0.8126 81.26%
Honey bee toxicity - 0.9559 95.59%
Biodegradation + 0.6500 65.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9912 99.12%

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 96.12% 96.09%
CHEMBL2581 P07339 Cathepsin D 87.02% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.70% 91.11%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.88% 92.94%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.15% 97.25%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.06% 82.69%
CHEMBL340 P08684 Cytochrome P450 3A4 82.02% 91.19%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.00% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.25% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.89% 97.09%

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.
Ligularia lamarum
Ligularia vellerea
Ligularia virgaurea

Cross-Links

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PubChem 101380771
LOTUS LTS0060879
wikiData Q105307496