5-Ethyl-3,4-dimethoxy-11,11-dimethyl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2(7),3,5-trien-15-one

Details

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Internal ID 58b913c6-ec4b-4a8f-b743-691c2a58e8cf
Taxonomy Benzenoids > Phenanthrenes and derivatives
IUPAC Name 5-ethyl-3,4-dimethoxy-11,11-dimethyl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2(7),3,5-trien-15-one
SMILES (Canonical) CCC1=CC2=C(C(=C1OC)OC)C34CCCC(C3CC2OC4=O)(C)C
SMILES (Isomeric) CCC1=CC2=C(C(=C1OC)OC)C34CCCC(C3CC2OC4=O)(C)C
InChI InChI=1S/C21H28O4/c1-6-12-10-13-14-11-15-20(2,3)8-7-9-21(15,19(22)25-14)16(13)18(24-5)17(12)23-4/h10,14-15H,6-9,11H2,1-5H3
InChI Key KYSVYMLTWKHFOT-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C21H28O4
Molecular Weight 344.40 g/mol
Exact Mass 344.19875937 g/mol
Topological Polar Surface Area (TPSA) 44.80 Ų
XlogP 4.70
Atomic LogP (AlogP) 4.33
H-Bond Acceptor 4
H-Bond Donor 0
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5-Ethyl-3,4-dimethoxy-11,11-dimethyl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2(7),3,5-trien-15-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9900 99.00%
Caco-2 + 0.9214 92.14%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.7238 72.38%
OATP2B1 inhibitior - 0.8595 85.95%
OATP1B1 inhibitior + 0.8922 89.22%
OATP1B3 inhibitior + 0.9602 96.02%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.6154 61.54%
P-glycoprotein inhibitior - 0.5711 57.11%
P-glycoprotein substrate - 0.8152 81.52%
CYP3A4 substrate + 0.6373 63.73%
CYP2C9 substrate - 0.5788 57.88%
CYP2D6 substrate - 0.6906 69.06%
CYP3A4 inhibition - 0.6592 65.92%
CYP2C9 inhibition - 0.8394 83.94%
CYP2C19 inhibition - 0.6680 66.80%
CYP2D6 inhibition - 0.9102 91.02%
CYP1A2 inhibition - 0.6496 64.96%
CYP2C8 inhibition - 0.6205 62.05%
CYP inhibitory promiscuity - 0.7647 76.47%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.7273 72.73%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.8508 85.08%
Skin irritation - 0.8090 80.90%
Skin corrosion - 0.9676 96.76%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6723 67.23%
Micronuclear - 0.8700 87.00%
Hepatotoxicity + 0.5184 51.84%
skin sensitisation - 0.8787 87.87%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.7186 71.86%
Acute Oral Toxicity (c) IV 0.5579 55.79%
Estrogen receptor binding + 0.7377 73.77%
Androgen receptor binding + 0.6653 66.53%
Thyroid receptor binding + 0.7599 75.99%
Glucocorticoid receptor binding + 0.8015 80.15%
Aromatase binding - 0.6012 60.12%
PPAR gamma + 0.8391 83.91%
Honey bee toxicity - 0.8009 80.09%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.5600 56.00%
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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.74% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.13% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.08% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.83% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.53% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.41% 97.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 91.77% 92.62%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 89.67% 96.38%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.45% 95.56%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 86.32% 94.03%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.03% 96.77%
CHEMBL2581 P07339 Cathepsin D 84.67% 98.95%
CHEMBL1937 Q92769 Histone deacetylase 2 84.67% 94.75%
CHEMBL3192 Q9BY41 Histone deacetylase 8 83.96% 93.99%
CHEMBL1871 P10275 Androgen Receptor 83.85% 96.43%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 83.59% 82.38%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 82.43% 94.80%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.10% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.85% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.19% 94.00%
CHEMBL3401 O75469 Pregnane X receptor 80.12% 94.73%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.05% 85.14%

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.
Salvia rubescens

Cross-Links

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PubChem 163047896
LOTUS LTS0261602
wikiData Q105147917