PlantaeDB Logo
Login Sign-up

Griseusin 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

Top
Internal ID 5e19415b-4094-4fe9-be69-b78cb36b0178
Taxonomy Phenylpropanoids and polyketides > Isochromanequinones > Benzoisochromanequinones
IUPAC Name [(3'R,4'R,6'R,11R,15R,17R)-3',4-dihydroxy-6'-methyl-2,9,13-trioxospiro[12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraene-17,2'-oxane]-4'-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C22H20O10/c1-8-6-13(29-9(2)23)21(28)22(31-8)17-16(20-12(32-22)7-14(25)30-20)18(26)10-4-3-5-11(24)15(10)19(17)27/h3-5,8,12-13,20-21,24,28H,6-7H2,1-2H3/t8-,12-,13-,20+,21-,22-/m1/s1
InChI Key DKQCCDMPFPKSEP-KSOWGMSTSA-N
Popularity 4 references in papers

Physical and Chemical Properties

Top
Molecular Formula C22H20O10
Molecular Weight 444.40 g/mol
Exact Mass 444.10564683 g/mol
Topological Polar Surface Area (TPSA) 146.00 Ų
XlogP 0.30
Atomic LogP (AlogP) 0.58
H-Bond Acceptor 10
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

Top
59554-11-9
[(3'R,4'R,6'R,11R,15R,17R)-3',4-dihydroxy-6'-methyl-2,9,13-trioxospiro[12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraene-17,2'-oxane]-4'-yl] acetate
((3'R,4'R,6'R,11R,15R,17R)-3',4-dihydroxy-6'-methyl-2,9,13-trioxospiro(12,16-dioxatetracyclo(8.7.0.03,8.011,15)heptadeca-1(10),3(8),4,6-tetraene-17,2'-oxane)-4'-yl) acetate
RefChem:144464
orb3024342
CHEBI:218545
HY-N14683
TN10579

2D Structure

Top
2D Structure of Griseusin A

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9757 97.57%
Caco-2 - 0.7678 76.78%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.8159 81.59%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8803 88.03%
OATP1B3 inhibitior + 0.7876 78.76%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior - 0.4945 49.45%
P-glycoprotein inhibitior + 0.5790 57.90%
P-glycoprotein substrate + 0.5236 52.36%
CYP3A4 substrate + 0.6763 67.63%
CYP2C9 substrate - 0.8016 80.16%
CYP2D6 substrate - 0.8796 87.96%
CYP3A4 inhibition - 0.6383 63.83%
CYP2C9 inhibition + 0.6102 61.02%
CYP2C19 inhibition - 0.5821 58.21%
CYP2D6 inhibition - 0.8781 87.81%
CYP1A2 inhibition - 0.5856 58.56%
CYP2C8 inhibition - 0.5929 59.29%
CYP inhibitory promiscuity - 0.5317 53.17%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Danger 0.5450 54.50%
Eye corrosion - 0.9868 98.68%
Eye irritation - 0.9013 90.13%
Skin irritation - 0.6903 69.03%
Skin corrosion - 0.9203 92.03%
Ames mutagenesis + 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7955 79.55%
Micronuclear + 0.7100 71.00%
Hepatotoxicity + 0.5949 59.49%
skin sensitisation - 0.7085 70.85%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity + 0.7946 79.46%
Acute Oral Toxicity (c) I 0.4476 44.76%
Estrogen receptor binding + 0.6690 66.90%
Androgen receptor binding + 0.6816 68.16%
Thyroid receptor binding - 0.5946 59.46%
Glucocorticoid receptor binding + 0.8257 82.57%
Aromatase binding - 0.5051 50.51%
PPAR gamma + 0.7209 72.09%
Honey bee toxicity - 0.7643 76.43%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9878 98.78%

Targets

Top

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 98.73% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 98.24% 91.49%
CHEMBL2581 P07339 Cathepsin D 97.75% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 96.53% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.70% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.68% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.85% 96.09%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 90.33% 93.03%
CHEMBL340 P08684 Cytochrome P450 3A4 90.09% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.96% 89.00%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 89.24% 94.08%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.00% 96.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.01% 86.33%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 86.64% 96.38%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.61% 94.45%
CHEMBL2996 Q05655 Protein kinase C delta 86.39% 97.79%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.10% 95.89%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 85.01% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 84.07% 94.73%
CHEMBL221 P23219 Cyclooxygenase-1 83.67% 90.17%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 83.35% 99.15%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.20% 91.24%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 83.10% 83.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.10% 82.69%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.04% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.04% 97.09%

Plants that contains it

Top
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

Top
PubChem 16102131
LOTUS LTS0201445
wikiData Q104983586