(5',5',9'-Trimethylspiro[oxirane-2,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-6'-yl) acetate

Details

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Internal ID f08977c2-44a0-4ea1-8a00-201a8edac687
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
IUPAC Name (5',5',9'-trimethylspiro[oxirane-2,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-6'-yl) acetate
SMILES (Canonical) CC(=O)OC1CCC2(C3CCC4CC3(CCC2C1(C)C)CC45CO5)C
SMILES (Isomeric) CC(=O)OC1CCC2(C3CCC4CC3(CCC2C1(C)C)CC45CO5)C
InChI InChI=1S/C22H34O3/c1-14(23)25-18-8-9-20(4)16(19(18,2)3)7-10-21-11-15(5-6-17(20)21)22(12-21)13-24-22/h15-18H,5-13H2,1-4H3
InChI Key HQJKVPHKXMCWCU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C22H34O3
Molecular Weight 346.50 g/mol
Exact Mass 346.25079494 g/mol
Topological Polar Surface Area (TPSA) 38.80 Ų
XlogP 4.90
Atomic LogP (AlogP) 4.73
H-Bond Acceptor 3
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',5',9'-Trimethylspiro[oxirane-2,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-6'-yl) acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9920 99.20%
Caco-2 + 0.6476 64.76%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.7166 71.66%
OATP2B1 inhibitior - 0.8592 85.92%
OATP1B1 inhibitior + 0.8623 86.23%
OATP1B3 inhibitior + 0.9735 97.35%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior - 0.5414 54.14%
P-glycoprotein inhibitior - 0.6612 66.12%
P-glycoprotein substrate - 0.8338 83.38%
CYP3A4 substrate + 0.6887 68.87%
CYP2C9 substrate - 0.7983 79.83%
CYP2D6 substrate - 0.8435 84.35%
CYP3A4 inhibition - 0.8967 89.67%
CYP2C9 inhibition - 0.5527 55.27%
CYP2C19 inhibition - 0.5061 50.61%
CYP2D6 inhibition - 0.9393 93.93%
CYP1A2 inhibition - 0.7706 77.06%
CYP2C8 inhibition - 0.6811 68.11%
CYP inhibitory promiscuity - 0.9174 91.74%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6302 63.02%
Eye corrosion - 0.9785 97.85%
Eye irritation - 0.8720 87.20%
Skin irritation - 0.7123 71.23%
Skin corrosion - 0.9507 95.07%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5327 53.27%
Micronuclear - 0.6700 67.00%
Hepatotoxicity - 0.7750 77.50%
skin sensitisation - 0.6902 69.02%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.6444 64.44%
Mitochondrial toxicity - 0.6125 61.25%
Nephrotoxicity + 0.5823 58.23%
Acute Oral Toxicity (c) IV 0.4493 44.93%
Estrogen receptor binding + 0.8722 87.22%
Androgen receptor binding + 0.5660 56.60%
Thyroid receptor binding + 0.5556 55.56%
Glucocorticoid receptor binding + 0.7170 71.70%
Aromatase binding + 0.6898 68.98%
PPAR gamma + 0.6347 63.47%
Honey bee toxicity - 0.6862 68.62%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5655 56.55%
Fish aquatic toxicity + 0.9830 98.30%

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 95.62% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.57% 94.45%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.92% 96.77%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 90.49% 96.38%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.46% 91.11%
CHEMBL340 P08684 Cytochrome P450 3A4 88.32% 91.19%
CHEMBL3922 P50579 Methionine aminopeptidase 2 87.77% 97.28%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.20% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.66% 97.09%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 84.16% 89.05%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.65% 92.62%
CHEMBL237 P41145 Kappa opioid receptor 82.38% 98.10%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.79% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.47% 94.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.08% 95.89%

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.
Achillea clypeolata

Cross-Links

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PubChem 162931387
LOTUS LTS0261035
wikiData Q105032271