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Sorbiquinol

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 0e799b56-8ba6-4905-a9d5-a23a926a71aa
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
IUPAC Name (1S,3S,4S,7R,8R)-8-(2,4-dihydroxy-3,5-dimethylbenzoyl)-3-hydroxy-5-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-1,3-dimethyl-7-[(E)-prop-1-enyl]bicyclo[2.2.2]octane-2,6-dione
SMILES (Canonical) CC=CC=CC(=C1C2C(C(C(C1=O)(C(=O)C2(C)O)C)C=CC)C(=O)C3=C(C(=C(C(=C3)C)O)C)O)O
SMILES (Isomeric) C/C=C/C=C/C(=C1[C@@H]2[C@@H]([C@H]([C@@](C1=O)(C(=O)[C@@]2(C)O)C)/C=C/C)C(=O)C3=C(C(=C(C(=C3)C)O)C)O)O
InChI InChI=1S/C28H32O7/c1-7-9-10-12-18(29)20-21-19(24(32)16-13-14(3)22(30)15(4)23(16)31)17(11-8-2)27(5,25(20)33)26(34)28(21,6)35/h7-13,17,19,21,29-31,35H,1-6H3/b9-7+,11-8+,12-10+,20-18?/t17-,19-,21+,27+,28+/m1/s1
InChI Key HKXDEFUWXMTUSX-PIOHOACTSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H32O7
Molecular Weight 480.50 g/mol
Exact Mass 480.21480336 g/mol
Topological Polar Surface Area (TPSA) 132.00 Ų
XlogP 4.70
Atomic LogP (AlogP) 4.19
H-Bond Acceptor 7
H-Bond Donor 4
Rotatable Bonds 5

Synonyms

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(1S,3S,4S,7R,8R)-8-(2,4-dihydroxy-3,5-dimethylbenzoyl)-3-hydroxy-5-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-1,3-dimethyl-7-[(E)-prop-1-enyl]bicyclo[2.2.2]octane-2,6-dione
(1S,3S,4S,7R,8R)-8-(2,4-dihydroxy-3,5-dimethylbenzoyl)-3-hydroxy-5-((2E,4E)-1-hydroxyhexa-2,4-dienylidene)-1,3-dimethyl-7-((E)-prop-1-enyl)bicyclo(2.2.2)octane-2,6-dione
RefChem:184419
CHEBI:200448

2D Structure

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2D Structure of Sorbiquinol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9843 98.43%
Caco-2 - 0.6457 64.57%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.7391 73.91%
OATP2B1 inhibitior + 0.5781 57.81%
OATP1B1 inhibitior + 0.8210 82.10%
OATP1B3 inhibitior + 0.9204 92.04%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.8017 80.17%
P-glycoprotein inhibitior - 0.4336 43.36%
P-glycoprotein substrate - 0.5797 57.97%
CYP3A4 substrate + 0.6366 63.66%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8803 88.03%
CYP3A4 inhibition - 0.7364 73.64%
CYP2C9 inhibition + 0.7047 70.47%
CYP2C19 inhibition - 0.5272 52.72%
CYP2D6 inhibition - 0.8301 83.01%
CYP1A2 inhibition + 0.7385 73.85%
CYP2C8 inhibition + 0.5759 57.59%
CYP inhibitory promiscuity + 0.5932 59.32%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8394 83.94%
Carcinogenicity (trinary) Non-required 0.5897 58.97%
Eye corrosion - 0.9824 98.24%
Eye irritation - 0.8656 86.56%
Skin irritation - 0.5500 55.00%
Skin corrosion - 0.8516 85.16%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3868 38.68%
Micronuclear + 0.6300 63.00%
Hepatotoxicity + 0.6802 68.02%
skin sensitisation + 0.6007 60.07%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity - 0.5250 52.50%
Nephrotoxicity - 0.6451 64.51%
Acute Oral Toxicity (c) III 0.6229 62.29%
Estrogen receptor binding + 0.6927 69.27%
Androgen receptor binding + 0.6619 66.19%
Thyroid receptor binding + 0.6197 61.97%
Glucocorticoid receptor binding + 0.7185 71.85%
Aromatase binding + 0.5867 58.67%
PPAR gamma + 0.6974 69.74%
Honey bee toxicity - 0.8204 82.04%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9897 98.97%

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 95.81% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.31% 95.56%
CHEMBL2581 P07339 Cathepsin D 92.94% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.07% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.39% 89.00%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 86.40% 94.42%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.18% 93.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.01% 91.07%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 83.34% 85.11%
CHEMBL4208 P20618 Proteasome component C5 83.30% 90.00%
CHEMBL1841 P06241 Tyrosine-protein kinase FYN 81.90% 81.29%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.68% 95.50%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 80.64% 90.93%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.62% 99.23%

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 139584036
LOTUS LTS0032969
wikiData Q77278799