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Diacetylavarol

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID d5bc6100-6325-43d0-ab0d-a6a2d49969a4
Taxonomy Benzenoids > Phenol esters
IUPAC Name [3-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-4-acetyloxyphenyl] acetate
SMILES (Canonical) CC1CCC2(C(C1(C)CC3=C(C=CC(=C3)OC(=O)C)OC(=O)C)CCC=C2C)C
SMILES (Isomeric) C[C@H]1CC[C@]2([C@H]([C@]1(C)CC3=C(C=CC(=C3)OC(=O)C)OC(=O)C)CCC=C2C)C
InChI InChI=1S/C25H34O4/c1-16-8-7-9-23-24(16,5)13-12-17(2)25(23,6)15-20-14-21(28-18(3)26)10-11-22(20)29-19(4)27/h8,10-11,14,17,23H,7,9,12-13,15H2,1-6H3/t17-,23+,24+,25+/m0/s1
InChI Key JZVUBOIVLRRPJN-GXIQQZJTSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C25H34O4
Molecular Weight 398.50 g/mol
Exact Mass 398.24570956 g/mol
Topological Polar Surface Area (TPSA) 52.60 Ų
XlogP 6.20
Atomic LogP (AlogP) 5.88
H-Bond Acceptor 4
H-Bond Donor 0
Rotatable Bonds 4

Synonyms

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Diacetylavarol
Avarol diacetate
CHEMBL3926518
DTXSID90976689
2-[(1,2,4a,5-Tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl)methyl]-1,4-phenylene diacetate

2D Structure

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2D Structure of Diacetylavarol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9971 99.71%
Caco-2 + 0.6784 67.84%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.8543 85.43%
OATP2B1 inhibitior - 0.8590 85.90%
OATP1B1 inhibitior + 0.9357 93.57%
OATP1B3 inhibitior + 0.8410 84.10%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9845 98.45%
P-glycoprotein inhibitior + 0.8418 84.18%
P-glycoprotein substrate - 0.8606 86.06%
CYP3A4 substrate + 0.6398 63.98%
CYP2C9 substrate - 0.6075 60.75%
CYP2D6 substrate - 0.8303 83.03%
CYP3A4 inhibition - 0.6985 69.85%
CYP2C9 inhibition - 0.6123 61.23%
CYP2C19 inhibition + 0.5668 56.68%
CYP2D6 inhibition - 0.9159 91.59%
CYP1A2 inhibition + 0.5296 52.96%
CYP2C8 inhibition + 0.5666 56.66%
CYP inhibitory promiscuity + 0.5268 52.68%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8855 88.55%
Carcinogenicity (trinary) Non-required 0.6157 61.57%
Eye corrosion - 0.9942 99.42%
Eye irritation - 0.9021 90.21%
Skin irritation - 0.6589 65.89%
Skin corrosion - 0.9791 97.91%
Ames mutagenesis - 0.8166 81.66%
Human Ether-a-go-go-Related Gene inhibition + 0.8962 89.62%
Micronuclear - 0.7000 70.00%
Hepatotoxicity + 0.5416 54.16%
skin sensitisation - 0.7879 78.79%
Respiratory toxicity - 0.5778 57.78%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity + 0.6090 60.90%
Acute Oral Toxicity (c) III 0.5775 57.75%
Estrogen receptor binding + 0.7746 77.46%
Androgen receptor binding + 0.6548 65.48%
Thyroid receptor binding + 0.6755 67.55%
Glucocorticoid receptor binding + 0.7950 79.50%
Aromatase binding + 0.6940 69.40%
PPAR gamma + 0.7182 71.82%
Honey bee toxicity - 0.8057 80.57%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5200 52.00%
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 96.39% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.82% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.06% 97.09%
CHEMBL4208 P20618 Proteasome component C5 90.13% 90.00%
CHEMBL2243 O00519 Anandamide amidohydrolase 89.77% 97.53%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.84% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.45% 95.56%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 87.20% 94.80%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.63% 97.25%
CHEMBL2581 P07339 Cathepsin D 86.47% 98.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.48% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.31% 91.07%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.25% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.98% 92.62%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 80.81% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.62% 94.45%

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.
There are no matching plants.

Cross-Links

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PubChem 181301
LOTUS LTS0031346
wikiData Q82961650