Tavicone

Details

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Internal ID fbf64885-135c-4492-b141-b79cda22cfba
Taxonomy Phenylpropanoids and polyketides > Coumarins and derivatives
IUPAC Name 7-[(1,1,3a,5-tetramethyl-2-oxo-3,4,7,7a-tetrahydroinden-4-yl)methoxy]chromen-2-one
SMILES (Canonical) CC1=CCC2C(C(=O)CC2(C1COC3=CC4=C(C=C3)C=CC(=O)O4)C)(C)C
SMILES (Isomeric) CC1=CCC2C(C(=O)CC2(C1COC3=CC4=C(C=C3)C=CC(=O)O4)C)(C)C
InChI InChI=1S/C23H26O4/c1-14-5-9-19-22(2,3)20(24)12-23(19,4)17(14)13-26-16-8-6-15-7-10-21(25)27-18(15)11-16/h5-8,10-11,17,19H,9,12-13H2,1-4H3
InChI Key BUPDBEMKWPDILI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C23H26O4
Molecular Weight 366.40 g/mol
Exact Mass 366.18310931 g/mol
Topological Polar Surface Area (TPSA) 52.60 Ų
XlogP 4.00
Atomic LogP (AlogP) 4.76
H-Bond Acceptor 4
H-Bond Donor 0
Rotatable Bonds 3

Synonyms

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27273-09-2
DTXSID401346215
AKOS037623066

2D Structure

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2D Structure of Tavicone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9923 99.23%
Caco-2 + 0.5061 50.61%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.7988 79.88%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8544 85.44%
OATP1B3 inhibitior + 0.8469 84.69%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9776 97.76%
P-glycoprotein inhibitior + 0.7417 74.17%
P-glycoprotein substrate - 0.7517 75.17%
CYP3A4 substrate + 0.6317 63.17%
CYP2C9 substrate - 0.7817 78.17%
CYP2D6 substrate - 0.8410 84.10%
CYP3A4 inhibition - 0.6251 62.51%
CYP2C9 inhibition + 0.5276 52.76%
CYP2C19 inhibition + 0.6730 67.30%
CYP2D6 inhibition - 0.9232 92.32%
CYP1A2 inhibition + 0.6615 66.15%
CYP2C8 inhibition + 0.4791 47.91%
CYP inhibitory promiscuity + 0.5836 58.36%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9713 97.13%
Carcinogenicity (trinary) Non-required 0.6265 62.65%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.9493 94.93%
Skin irritation - 0.7590 75.90%
Skin corrosion - 0.9621 96.21%
Ames mutagenesis - 0.6637 66.37%
Human Ether-a-go-go-Related Gene inhibition + 0.9574 95.74%
Micronuclear - 0.6200 62.00%
Hepatotoxicity - 0.5125 51.25%
skin sensitisation - 0.7495 74.95%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.6412 64.12%
Acute Oral Toxicity (c) III 0.4078 40.78%
Estrogen receptor binding + 0.8545 85.45%
Androgen receptor binding + 0.7584 75.84%
Thyroid receptor binding + 0.6937 69.37%
Glucocorticoid receptor binding + 0.7530 75.30%
Aromatase binding + 0.7446 74.46%
PPAR gamma + 0.6734 67.34%
Honey bee toxicity - 0.7796 77.96%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 1.0000 100.00%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.00% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.97% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.68% 97.09%
CHEMBL2039 P27338 Monoamine oxidase B 90.41% 92.51%
CHEMBL2581 P07339 Cathepsin D 89.59% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 89.25% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.46% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.03% 94.45%
CHEMBL220 P22303 Acetylcholinesterase 86.69% 94.45%
CHEMBL4208 P20618 Proteasome component C5 85.47% 90.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.41% 99.15%
CHEMBL240 Q12809 HERG 85.31% 89.76%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.37% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.35% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.49% 99.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 82.54% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 82.28% 94.75%
CHEMBL1914 P06276 Butyrylcholinesterase 82.09% 95.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.98% 93.04%
CHEMBL3192 Q9BY41 Histone deacetylase 8 80.67% 93.99%

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.
Ferula karatavica

Cross-Links

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PubChem 3694933
LOTUS LTS0011290
wikiData Q104396602