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Avarone B

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 a6025717-e69f-4e96-8080-c017a76f7e15
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzoquinones > O-benzoquinones
IUPAC Name 4-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-3,5-dihydroxycyclohexa-3,5-diene-1,2-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C21H28O4/c1-12-6-5-7-17-20(12,3)9-8-13(2)21(17,4)11-14-15(22)10-16(23)19(25)18(14)24/h6,10,13,17,22,24H,5,7-9,11H2,1-4H3/t13-,17+,20+,21+/m0/s1
InChI Key LPYFOOZYKZBULV-NUATZEMDSA-N
Popularity 4 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) 74.60 Ų
XlogP 3.90
Atomic LogP (AlogP) 4.58
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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4',6'-Dihydroxyavarone
130203-68-8
2,5-Cyclohexadiene-1,4-dione, 3,5-dihydroxy-2-((1,2,3,4,4a,7,8,8a-octahydro-1,2,4a,5-tetramethyl-1-naphthalenyl)methyl)-, (1R-(1alpha,2beta,4alphabeta,8aalpha))-
DTXSID60926636
2,5-Cyclohexadiene-1,4-dione, 3,5-dihydroxy-2-[(1,2,3,4,4a,7,8,8a-octahydro-1,2,4a,5-tetramethyl-1-naphthalenyl)methyl]-, [1R-(1.alpha.,2.beta.,4.alpha..beta.,8a.alpha.)]-
2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-3,5-dihydroxy-1,4-benzoquinone
3,5-Dihydroxy-4-[(1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl)methyl]cyclohexa-3,5-diene-1,2-dione

2D Structure

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2D Structure of Avarone B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9847 98.47%
Caco-2 + 0.6701 67.01%
Blood Brain Barrier + 0.7399 73.99%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.7352 73.52%
OATP2B1 inhibitior - 0.8660 86.60%
OATP1B1 inhibitior + 0.9111 91.11%
OATP1B3 inhibitior + 0.8716 87.16%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.6836 68.36%
BSEP inhibitior - 0.5070 50.70%
P-glycoprotein inhibitior - 0.6025 60.25%
P-glycoprotein substrate - 0.8482 84.82%
CYP3A4 substrate + 0.6266 62.66%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8811 88.11%
CYP3A4 inhibition - 0.8167 81.67%
CYP2C9 inhibition - 0.8464 84.64%
CYP2C19 inhibition - 0.9141 91.41%
CYP2D6 inhibition - 0.9217 92.17%
CYP1A2 inhibition - 0.8549 85.49%
CYP2C8 inhibition - 0.7801 78.01%
CYP inhibitory promiscuity - 0.8474 84.74%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6622 66.22%
Eye corrosion - 0.9914 99.14%
Eye irritation - 0.8932 89.32%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.9502 95.02%
Ames mutagenesis - 0.7666 76.66%
Human Ether-a-go-go-Related Gene inhibition + 0.8789 87.89%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.6277 62.77%
skin sensitisation - 0.6485 64.85%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity + 0.6418 64.18%
Acute Oral Toxicity (c) III 0.5458 54.58%
Estrogen receptor binding + 0.7207 72.07%
Androgen receptor binding + 0.6450 64.50%
Thyroid receptor binding + 0.7206 72.06%
Glucocorticoid receptor binding + 0.8458 84.58%
Aromatase binding + 0.6835 68.35%
PPAR gamma + 0.7689 76.89%
Honey bee toxicity - 0.8795 87.95%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9956 99.56%

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 97.88% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.76% 97.25%
CHEMBL2581 P07339 Cathepsin D 91.60% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.64% 97.09%
CHEMBL1937 Q92769 Histone deacetylase 2 88.80% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.55% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.34% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.53% 100.00%
CHEMBL1871 P10275 Androgen Receptor 83.16% 96.43%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 82.64% 93.40%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.14% 99.23%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 452330
LOTUS LTS0228409
wikiData Q82901212