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Sorrentanone

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 44acba0d-3e7c-41c5-a914-725f1b230d50
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzoquinones > O-benzoquinones
IUPAC Name 4-[(2E,4E)-hexa-2,4-dienoyl]-5-hydroxy-3,6-dimethylcyclohexa-3,5-diene-1,2-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C14H14O4/c1-4-5-6-7-10(15)11-8(2)13(17)14(18)9(3)12(11)16/h4-7,16H,1-3H3/b5-4+,7-6+
InChI Key QPJFEVOJXXMYHH-YTXTXJHMSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C14H14O4
Molecular Weight 246.26 g/mol
Exact Mass 246.08920892 g/mol
Topological Polar Surface Area (TPSA) 71.40 Ų
XlogP 1.90
Atomic LogP (AlogP) 1.99
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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CHEMBL463324
4-[(2E,4E)-hexa-2,4-dienoyl]-5-hydroxy-3,6-dimethyl-1,2-benzoquinone
4-[(2E,4E)-hexa-2,4-dienoyl]-5-hydroxy-3,6-dimethylcyclohexa-3,5-diene-1,2-dione

2D Structure

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2D Structure of Sorrentanone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9818 98.18%
Caco-2 + 0.8660 86.60%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability + 0.6000 60.00%
Subcellular localzation Mitochondria 0.8292 82.92%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8835 88.35%
OATP1B3 inhibitior + 0.9645 96.45%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.6597 65.97%
P-glycoprotein inhibitior - 0.9192 91.92%
P-glycoprotein substrate - 0.9566 95.66%
CYP3A4 substrate - 0.5868 58.68%
CYP2C9 substrate - 0.8003 80.03%
CYP2D6 substrate - 0.8812 88.12%
CYP3A4 inhibition - 0.8314 83.14%
CYP2C9 inhibition - 0.9280 92.80%
CYP2C19 inhibition - 0.8581 85.81%
CYP2D6 inhibition - 0.8673 86.73%
CYP1A2 inhibition - 0.8896 88.96%
CYP2C8 inhibition - 0.9389 93.89%
CYP inhibitory promiscuity - 0.9093 90.93%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7204 72.04%
Carcinogenicity (trinary) Non-required 0.6155 61.55%
Eye corrosion - 0.8346 83.46%
Eye irritation - 0.6979 69.79%
Skin irritation + 0.6272 62.72%
Skin corrosion - 0.9095 90.95%
Ames mutagenesis - 0.7800 78.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4678 46.78%
Micronuclear + 0.6300 63.00%
Hepatotoxicity + 0.6000 60.00%
skin sensitisation + 0.5548 55.48%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.5778 57.78%
Mitochondrial toxicity - 0.7375 73.75%
Nephrotoxicity + 0.6071 60.71%
Acute Oral Toxicity (c) II 0.4342 43.42%
Estrogen receptor binding + 0.6068 60.68%
Androgen receptor binding + 0.5482 54.82%
Thyroid receptor binding - 0.6526 65.26%
Glucocorticoid receptor binding + 0.6182 61.82%
Aromatase binding + 0.6003 60.03%
PPAR gamma - 0.5594 55.94%
Honey bee toxicity - 0.9266 92.66%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6900 69.00%
Fish aquatic toxicity + 0.8970 89.70%

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
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.13% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.87% 91.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.80% 99.23%
CHEMBL2581 P07339 Cathepsin D 82.34% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 82.27% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.13% 89.00%

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 11776653
LOTUS LTS0145543
wikiData Q77509902