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Sorghumflavin A

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 28e56103-97f2-4ec1-9148-eef438a96d1c
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha-acyloxy carbonyl compounds > Alpha-acyloxy ketones
IUPAC Name (3S,5S,6S,9aS)-5-hydroxy-9a-methyl-6-(3-methylbutyl)-3-pentanoyl-3,3a,4,4a,5,6,8,8a-octahydrofuro[3,2-g]isochromene-2,9-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C22H34O6/c1-5-6-7-16(23)18-15-10-13-14(20(25)22(15,4)28-21(18)26)11-27-17(19(13)24)9-8-12(2)3/h12-15,17-19,24H,5-11H2,1-4H3/t13?,14?,15?,17-,18-,19-,22-/m0/s1
InChI Key NUKSXBQXIWCMAT-VILKXULASA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C22H34O6
Molecular Weight 394.50 g/mol
Exact Mass 394.23553880 g/mol
Topological Polar Surface Area (TPSA) 89.90 Ų
XlogP 2.90
Atomic LogP (AlogP) 2.69
H-Bond Acceptor 6
H-Bond Donor 1
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Sorghumflavin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9626 96.26%
Caco-2 - 0.5237 52.37%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.8593 85.93%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8681 86.81%
OATP1B3 inhibitior + 0.8359 83.59%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.5114 51.14%
BSEP inhibitior - 0.6276 62.76%
P-glycoprotein inhibitior - 0.5280 52.80%
P-glycoprotein substrate + 0.6138 61.38%
CYP3A4 substrate + 0.6739 67.39%
CYP2C9 substrate - 0.7891 78.91%
CYP2D6 substrate - 0.8329 83.29%
CYP3A4 inhibition - 0.7542 75.42%
CYP2C9 inhibition - 0.8146 81.46%
CYP2C19 inhibition - 0.8472 84.72%
CYP2D6 inhibition - 0.9651 96.51%
CYP1A2 inhibition - 0.9057 90.57%
CYP2C8 inhibition - 0.6834 68.34%
CYP inhibitory promiscuity - 0.9451 94.51%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6098 60.98%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.9256 92.56%
Skin irritation - 0.6344 63.44%
Skin corrosion - 0.9096 90.96%
Ames mutagenesis - 0.6008 60.08%
Human Ether-a-go-go-Related Gene inhibition - 0.7275 72.75%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.9198 91.98%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.7732 77.32%
Acute Oral Toxicity (c) III 0.5536 55.36%
Estrogen receptor binding + 0.6884 68.84%
Androgen receptor binding + 0.7093 70.93%
Thyroid receptor binding - 0.5121 51.21%
Glucocorticoid receptor binding + 0.7836 78.36%
Aromatase binding - 0.6307 63.07%
PPAR gamma + 0.5225 52.25%
Honey bee toxicity - 0.8611 86.11%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9770 97.70%

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
CHEMBL2581 P07339 Cathepsin D 98.51% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.33% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.21% 96.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 94.33% 96.61%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.53% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.26% 94.45%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.28% 93.56%
CHEMBL255 P29275 Adenosine A2b receptor 91.73% 98.59%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.38% 97.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.93% 90.71%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 90.26% 89.05%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.89% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.67% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.61% 89.00%
CHEMBL226 P30542 Adenosine A1 receptor 87.27% 95.93%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 86.04% 97.21%
CHEMBL230 P35354 Cyclooxygenase-2 85.70% 89.63%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 84.31% 97.29%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.05% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.63% 99.23%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.38% 85.14%
CHEMBL2996 Q05655 Protein kinase C delta 83.34% 97.79%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.32% 96.77%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.95% 99.17%
CHEMBL2514 O95665 Neurotensin receptor 2 82.92% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 82.26% 90.17%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.30% 97.50%
CHEMBL340 P08684 Cytochrome P450 3A4 80.96% 91.19%
CHEMBL299 P17252 Protein kinase C alpha 80.31% 98.03%
CHEMBL5255 O00206 Toll-like receptor 4 80.22% 92.50%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.22% 98.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.22% 97.14%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.15% 100.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.11% 82.50%

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 139587011
LOTUS LTS0030982
wikiData Q77519418