7,7-Dimethylbicyclo[3.3.0]octan-2-one

Details

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Internal ID 4f444a35-3733-40e3-8297-3d8670510b79
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones
IUPAC Name 5,5-dimethyl-2,3,3a,4,6,6a-hexahydropentalen-1-one
SMILES (Canonical) CC1(CC2CCC(=O)C2C1)C
SMILES (Isomeric) CC1(CC2CCC(=O)C2C1)C
InChI InChI=1S/C10H16O/c1-10(2)5-7-3-4-9(11)8(7)6-10/h7-8H,3-6H2,1-2H3
InChI Key HTCXXOQBBXKJIN-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C10H16O
Molecular Weight 152.23 g/mol
Exact Mass 152.120115130 g/mol
Topological Polar Surface Area (TPSA) 17.10 Ų
XlogP 2.20
Atomic LogP (AlogP) 2.40
H-Bond Acceptor 1
H-Bond Donor 0
Rotatable Bonds 0

Synonyms

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7,7-Dimethylbicyclo[3.3.0]octan-2-one
HTCXXOQBBXKJIN-UHFFFAOYSA-N

2D Structure

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2D Structure of 7,7-Dimethylbicyclo[3.3.0]octan-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 + 0.9945 99.45%
Caco-2 + 0.8520 85.20%
Blood Brain Barrier + 0.9000 90.00%
Human oral bioavailability + 0.7714 77.14%
Subcellular localzation Mitochondria 0.4805 48.05%
OATP2B1 inhibitior - 0.8147 81.47%
OATP1B1 inhibitior + 0.9433 94.33%
OATP1B3 inhibitior + 0.9752 97.52%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior - 0.9337 93.37%
P-glycoprotein inhibitior - 0.9687 96.87%
P-glycoprotein substrate - 0.9550 95.50%
CYP3A4 substrate - 0.5427 54.27%
CYP2C9 substrate - 0.7483 74.83%
CYP2D6 substrate - 0.7683 76.83%
CYP3A4 inhibition - 0.9520 95.20%
CYP2C9 inhibition - 0.8787 87.87%
CYP2C19 inhibition - 0.9170 91.70%
CYP2D6 inhibition - 0.9592 95.92%
CYP1A2 inhibition - 0.8494 84.94%
CYP2C8 inhibition - 0.9664 96.64%
CYP inhibitory promiscuity - 0.9766 97.66%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5751 57.51%
Eye corrosion - 0.5898 58.98%
Eye irritation + 0.9388 93.88%
Skin irritation + 0.5202 52.02%
Skin corrosion - 0.9010 90.10%
Ames mutagenesis - 0.8628 86.28%
Human Ether-a-go-go-Related Gene inhibition - 0.7701 77.01%
Micronuclear - 0.9400 94.00%
Hepatotoxicity + 0.6770 67.70%
skin sensitisation + 0.8467 84.67%
Respiratory toxicity - 0.6333 63.33%
Reproductive toxicity - 0.5556 55.56%
Mitochondrial toxicity - 0.7500 75.00%
Nephrotoxicity + 0.5778 57.78%
Acute Oral Toxicity (c) III 0.7931 79.31%
Estrogen receptor binding - 0.9169 91.69%
Androgen receptor binding - 0.7092 70.92%
Thyroid receptor binding - 0.9242 92.42%
Glucocorticoid receptor binding - 0.8680 86.80%
Aromatase binding - 0.8294 82.94%
PPAR gamma - 0.8419 84.19%
Honey bee toxicity - 0.8867 88.67%
Biodegradation - 0.5500 55.00%
Crustacea aquatic toxicity + 0.6400 64.00%
Fish aquatic toxicity + 0.6724 67.24%

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 91.88% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.37% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.23% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.24% 91.11%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.12% 96.77%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.59% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.97% 95.56%
CHEMBL2581 P07339 Cathepsin D 86.32% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.66% 95.89%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 80.58% 94.78%
CHEMBL1871 P10275 Androgen Receptor 80.06% 96.43%

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.
Panax ginseng

Cross-Links

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PubChem 6430783
NPASS NPC260578