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Gymnastatin B

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 9f55f2cb-c7bf-4fe4-9349-7c414a476235
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
IUPAC Name (2E,4E,6R)-N-[(2R,3S,5R,6S,7R)-7,9-dichloro-6-hydroxy-2-methoxy-8-oxo-1-oxaspiro[4.5]dec-9-en-3-yl]-4,6-dimethyldodeca-2,4-dienamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C24H35Cl2NO5/c1-5-6-7-8-9-15(2)12-16(3)10-11-19(28)27-18-14-24(32-23(18)31-4)13-17(25)21(29)20(26)22(24)30/h10-13,15,18,20,22-23,30H,5-9,14H2,1-4H3,(H,27,28)/b11-10+,16-12+/t15-,18+,20+,22-,23-,24+/m1/s1
InChI Key HCHKYWWJMUJBHB-NBSJDVKISA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C24H35Cl2NO5
Molecular Weight 488.40 g/mol
Exact Mass 487.1892286 g/mol
Topological Polar Surface Area (TPSA) 84.90 Ų
XlogP 5.80
Atomic LogP (AlogP) 4.39
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 10

Synonyms

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SCHEMBL2948362
CHEMBL3402613

2D Structure

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2D Structure of Gymnastatin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9773 97.73%
Caco-2 - 0.7468 74.68%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.5828 58.28%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8679 86.79%
OATP1B3 inhibitior + 0.9167 91.67%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6822 68.22%
BSEP inhibitior - 0.5361 53.61%
P-glycoprotein inhibitior - 0.4644 46.44%
P-glycoprotein substrate + 0.6215 62.15%
CYP3A4 substrate + 0.6981 69.81%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8729 87.29%
CYP3A4 inhibition - 0.7250 72.50%
CYP2C9 inhibition - 0.7366 73.66%
CYP2C19 inhibition - 0.7203 72.03%
CYP2D6 inhibition - 0.8742 87.42%
CYP1A2 inhibition - 0.7868 78.68%
CYP2C8 inhibition + 0.5707 57.07%
CYP inhibitory promiscuity - 0.6917 69.17%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8144 81.44%
Carcinogenicity (trinary) Non-required 0.4430 44.30%
Eye corrosion - 0.9858 98.58%
Eye irritation - 0.9721 97.21%
Skin irritation - 0.7219 72.19%
Skin corrosion - 0.9185 91.85%
Ames mutagenesis - 0.7800 78.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8654 86.54%
Micronuclear + 0.6600 66.00%
Hepatotoxicity + 0.5179 51.79%
skin sensitisation - 0.8336 83.36%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity + 0.6528 65.28%
Acute Oral Toxicity (c) III 0.5278 52.78%
Estrogen receptor binding + 0.5845 58.45%
Androgen receptor binding + 0.6345 63.45%
Thyroid receptor binding + 0.5195 51.95%
Glucocorticoid receptor binding + 0.6827 68.27%
Aromatase binding + 0.5943 59.43%
PPAR gamma + 0.5433 54.33%
Honey bee toxicity - 0.7448 74.48%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.7745 77.45%
Fish aquatic toxicity + 0.9731 97.31%

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 98.84% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.35% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.19% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.59% 99.17%
CHEMBL299 P17252 Protein kinase C alpha 94.27% 98.03%
CHEMBL2581 P07339 Cathepsin D 94.04% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 93.45% 90.17%
CHEMBL3401 O75469 Pregnane X receptor 89.95% 94.73%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.81% 96.61%
CHEMBL230 P35354 Cyclooxygenase-2 89.74% 89.63%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.45% 93.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.81% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 87.71% 91.19%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.37% 91.24%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.72% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.47% 97.14%
CHEMBL5255 O00206 Toll-like receptor 4 84.67% 92.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.62% 92.62%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.60% 90.71%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 84.34% 92.86%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 83.90% 89.34%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.76% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.71% 95.56%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 83.00% 95.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.98% 100.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.67% 90.08%
CHEMBL2996 Q05655 Protein kinase C delta 82.55% 97.79%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.40% 95.89%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.37% 96.00%
CHEMBL5957 P21589 5'-nucleotidase 82.22% 97.78%
CHEMBL3437 Q16853 Amine oxidase, copper containing 81.97% 94.00%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 81.64% 92.29%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 81.64% 97.29%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.14% 92.88%

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 10719786
LOTUS LTS0136113
wikiData Q75056268