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Ganosinensin 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 3500d813-7fff-4188-b23e-0f2b7b032b51
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 1-(2,5-dihydroxyphenyl)-6,7-dihydroxy-3-(9-hydroxy-4,8-dimethylnona-3,7-dienyl)-6-methyl-10-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl)undec-2-ene-1,4-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C51H72O8/c1-32(12-10-14-33(2)31-52)13-11-15-35(28-42(55)37-29-36(53)17-19-41(37)54)43(56)30-51(9,59)46(58)21-16-34(3)38-22-26-50(8)40-18-20-44-47(4,5)45(57)24-25-48(44,6)39(40)23-27-49(38,50)7/h13-14,17-19,23,28-29,34,38,44,46,52-54,58-59H,10-12,15-16,20-22,24-27,30-31H2,1-9H3
InChI Key YKLCOIFQEOWKNT-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C51H72O8
Molecular Weight 813.10 g/mol
Exact Mass 812.52271925 g/mol
Topological Polar Surface Area (TPSA) 152.00 Ų
XlogP 9.40
Atomic LogP (AlogP) 10.23
H-Bond Acceptor 8
H-Bond Donor 5
Rotatable Bonds 17

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Ganosinensin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9950 99.50%
Caco-2 - 0.8466 84.66%
Blood Brain Barrier + 0.6024 60.24%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.8856 88.56%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8154 81.54%
OATP1B3 inhibitior + 0.8794 87.94%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7383 73.83%
BSEP inhibitior + 0.9842 98.42%
P-glycoprotein inhibitior + 0.7643 76.43%
P-glycoprotein substrate + 0.7494 74.94%
CYP3A4 substrate + 0.7362 73.62%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8717 87.17%
CYP3A4 inhibition - 0.7071 70.71%
CYP2C9 inhibition - 0.7135 71.35%
CYP2C19 inhibition - 0.7243 72.43%
CYP2D6 inhibition - 0.9302 93.02%
CYP1A2 inhibition - 0.5148 51.48%
CYP2C8 inhibition + 0.8143 81.43%
CYP inhibitory promiscuity - 0.8807 88.07%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6777 67.77%
Eye corrosion - 0.9933 99.33%
Eye irritation - 0.9081 90.81%
Skin irritation - 0.5641 56.41%
Skin corrosion - 0.9459 94.59%
Ames mutagenesis - 0.6624 66.24%
Human Ether-a-go-go-Related Gene inhibition - 0.3660 36.60%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.7250 72.50%
skin sensitisation - 0.8664 86.64%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.7986 79.86%
Acute Oral Toxicity (c) III 0.6229 62.29%
Estrogen receptor binding + 0.8128 81.28%
Androgen receptor binding + 0.7844 78.44%
Thyroid receptor binding + 0.5919 59.19%
Glucocorticoid receptor binding + 0.7676 76.76%
Aromatase binding + 0.6214 62.14%
PPAR gamma + 0.7944 79.44%
Honey bee toxicity - 0.6723 67.23%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6800 68.00%
Fish aquatic toxicity + 1.0000 100.00%

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 99.44% 91.11%
CHEMBL2581 P07339 Cathepsin D 99.30% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.77% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.63% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.76% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.55% 96.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.51% 90.71%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 89.20% 99.15%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.73% 99.17%
CHEMBL340 P08684 Cytochrome P450 3A4 87.87% 91.19%
CHEMBL4581 P52732 Kinesin-like protein 1 87.80% 93.18%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.58% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.23% 93.56%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 87.01% 91.71%
CHEMBL268 P43235 Cathepsin K 86.83% 96.85%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.72% 91.24%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.20% 91.07%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 86.00% 92.88%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 85.73% 80.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.40% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.77% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.22% 89.00%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 83.37% 85.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.55% 95.89%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.54% 96.90%
CHEMBL2535 P11166 Glucose transporter 82.53% 98.75%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.37% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.99% 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 139585550
LOTUS LTS0096838
wikiData Q77424966