4,8,8-Trimethyl-2-methylidenebicyclo[5.2.0]nonane-4-carbaldehyde

Details

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Internal ID 551b0868-e23a-45fb-803a-09294e24eb9e
Taxonomy Organic oxygen compounds > Organic oxides
IUPAC Name 4,8,8-trimethyl-2-methylidenebicyclo[5.2.0]nonane-4-carbaldehyde
SMILES (Canonical) CC1(CC2C1CCC(CC2=C)(C)C=O)C
SMILES (Isomeric) CC1(CC2C1CCC(CC2=C)(C)C=O)C
InChI InChI=1S/C14H22O/c1-10-7-14(4,9-15)6-5-12-11(10)8-13(12,2)3/h9,11-12H,1,5-8H2,2-4H3
InChI Key KHGAHZYLXXABTK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C14H22O
Molecular Weight 206.32 g/mol
Exact Mass 206.167065321 g/mol
Topological Polar Surface Area (TPSA) 17.10 Ų
XlogP 3.30
Atomic LogP (AlogP) 3.59
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 4,8,8-Trimethyl-2-methylidenebicyclo[5.2.0]nonane-4-carbaldehyde

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9918 99.18%
Caco-2 + 0.7336 73.36%
Blood Brain Barrier + 0.9250 92.50%
Human oral bioavailability + 0.6714 67.14%
Subcellular localzation Lysosomes 0.5976 59.76%
OATP2B1 inhibitior - 0.8388 83.88%
OATP1B1 inhibitior + 0.8353 83.53%
OATP1B3 inhibitior + 0.8984 89.84%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior - 0.8730 87.30%
P-glycoprotein inhibitior - 0.9335 93.35%
P-glycoprotein substrate - 0.9340 93.40%
CYP3A4 substrate + 0.6163 61.63%
CYP2C9 substrate - 0.7657 76.57%
CYP2D6 substrate - 0.7198 71.98%
CYP3A4 inhibition - 0.8951 89.51%
CYP2C9 inhibition - 0.5897 58.97%
CYP2C19 inhibition - 0.5727 57.27%
CYP2D6 inhibition - 0.9262 92.62%
CYP1A2 inhibition - 0.6268 62.68%
CYP2C8 inhibition - 0.8269 82.69%
CYP inhibitory promiscuity - 0.8781 87.81%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7000 70.00%
Carcinogenicity (trinary) Non-required 0.5375 53.75%
Eye corrosion - 0.8601 86.01%
Eye irritation + 0.6852 68.52%
Skin irritation + 0.6629 66.29%
Skin corrosion - 0.9625 96.25%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3743 37.43%
Micronuclear - 0.9700 97.00%
Hepatotoxicity + 0.5214 52.14%
skin sensitisation + 0.7807 78.07%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity - 0.7333 73.33%
Mitochondrial toxicity - 0.5625 56.25%
Nephrotoxicity + 0.7093 70.93%
Acute Oral Toxicity (c) III 0.8078 80.78%
Estrogen receptor binding - 0.8632 86.32%
Androgen receptor binding - 0.5666 56.66%
Thyroid receptor binding - 0.7996 79.96%
Glucocorticoid receptor binding - 0.6031 60.31%
Aromatase binding - 0.6930 69.30%
PPAR gamma - 0.7471 74.71%
Honey bee toxicity - 0.7934 79.34%
Biodegradation - 0.5750 57.50%
Crustacea aquatic toxicity + 0.7200 72.00%
Fish aquatic toxicity + 0.9953 99.53%

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 94.41% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.55% 100.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.83% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.04% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 87.09% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.19% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.14% 97.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 82.53% 96.38%
CHEMBL1871 P10275 Androgen Receptor 82.20% 96.43%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 80.69% 94.78%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.38% 97.14%

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.
Betula pubescens

Cross-Links

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PubChem 85423857
LOTUS LTS0216163
wikiData Q105141136