9beta-Acetoxy-3,5,8-trimethyltricyclo[6.3.1.0(1,5)]dodec-2-ene

Details

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Internal ID 02e65321-be9a-479c-9251-37b111940723
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
IUPAC Name (3,5,8-trimethyl-9-tricyclo[6.3.1.01,5]dodec-2-enyl) acetate
SMILES (Canonical) CC1=CC23CCC(C(C2)(CCC3(C1)C)C)OC(=O)C
SMILES (Isomeric) CC1=CC23CCC(C(C2)(CCC3(C1)C)C)OC(=O)C
InChI InChI=1S/C17H26O2/c1-12-9-16(4)8-7-15(3)11-17(16,10-12)6-5-14(15)19-13(2)18/h10,14H,5-9,11H2,1-4H3
InChI Key NYXCFGQULICOMK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C17H26O2
Molecular Weight 262.40 g/mol
Exact Mass 262.193280068 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 3.90
Atomic LogP (AlogP) 4.24
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 1

Synonyms

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9.beta.-Acetoxy-3,5,8-trimethyltricyclo[6.3.1.0(1,5)]dodec-2-ene

2D Structure

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2D Structure of 9beta-Acetoxy-3,5,8-trimethyltricyclo[6.3.1.0(1,5)]dodec-2-ene

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 + 0.8744 87.44%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.5980 59.80%
OATP2B1 inhibitior - 0.8503 85.03%
OATP1B1 inhibitior + 0.9278 92.78%
OATP1B3 inhibitior + 0.9452 94.52%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior - 0.7100 71.00%
P-glycoprotein inhibitior - 0.8376 83.76%
P-glycoprotein substrate - 0.8877 88.77%
CYP3A4 substrate + 0.6173 61.73%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8472 84.72%
CYP3A4 inhibition - 0.7444 74.44%
CYP2C9 inhibition - 0.9320 93.20%
CYP2C19 inhibition + 0.6603 66.03%
CYP2D6 inhibition - 0.9569 95.69%
CYP1A2 inhibition - 0.8530 85.30%
CYP2C8 inhibition - 0.7875 78.75%
CYP inhibitory promiscuity - 0.8134 81.34%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Warning 0.5028 50.28%
Eye corrosion - 0.9905 99.05%
Eye irritation - 0.5000 50.00%
Skin irritation + 0.6278 62.78%
Skin corrosion - 0.9857 98.57%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3818 38.18%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.5550 55.50%
skin sensitisation + 0.5991 59.91%
Respiratory toxicity - 0.6222 62.22%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity + 0.6393 63.93%
Acute Oral Toxicity (c) III 0.8372 83.72%
Estrogen receptor binding - 0.4845 48.45%
Androgen receptor binding + 0.5353 53.53%
Thyroid receptor binding + 0.5219 52.19%
Glucocorticoid receptor binding - 0.5403 54.03%
Aromatase binding - 0.5117 51.17%
PPAR gamma - 0.6039 60.39%
Honey bee toxicity - 0.8475 84.75%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6450 64.50%
Fish aquatic toxicity + 0.9951 99.51%

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 95.92% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.14% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.85% 94.45%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.67% 92.94%
CHEMBL2581 P07339 Cathepsin D 87.11% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.08% 97.25%
CHEMBL340 P08684 Cytochrome P450 3A4 82.95% 91.19%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.32% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.75% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.30% 97.09%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.50% 93.03%

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.
Aucklandia costus

Cross-Links

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PubChem 595366
NPASS NPC76635