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Gymnastatin 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 9f37a250-e8e2-4fa2-aa5e-6b2833be733e
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines
IUPAC Name (2E,4E)-N-[(3S)-7,9-dichloro-2-hydroxy-8-oxo-1-oxaspiro[4.5]deca-6,9-dien-3-yl]-4,6-dimethyldodeca-2,4-dienamide
SMILES (Canonical) CCCCCCC(C)C=C(C)C=CC(=O)NC1CC2(C=C(C(=O)C(=C2)Cl)Cl)OC1O
SMILES (Isomeric) CCCCCCC(C)/C=C(\C)/C=C/C(=O)N[C@H]1CC2(C=C(C(=O)C(=C2)Cl)Cl)OC1O
InChI InChI=1S/C23H31Cl2NO4/c1-4-5-6-7-8-15(2)11-16(3)9-10-20(27)26-19-14-23(30-22(19)29)12-17(24)21(28)18(25)13-23/h9-13,15,19,22,29H,4-8,14H2,1-3H3,(H,26,27)/b10-9+,16-11+/t15?,19-,22?/m0/s1
InChI Key NGXMXBNROHVABT-FYPVGPPLSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C23H31Cl2NO4
Molecular Weight 456.40 g/mol
Exact Mass 455.1630139 g/mol
Topological Polar Surface Area (TPSA) 75.60 Ų
XlogP 6.60
Atomic LogP (AlogP) 4.89
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Gymnastatin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9580 95.80%
Caco-2 - 0.7025 70.25%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.6985 69.85%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8829 88.29%
OATP1B3 inhibitior + 0.9186 91.86%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7322 73.22%
BSEP inhibitior + 0.6392 63.92%
P-glycoprotein inhibitior - 0.4360 43.60%
P-glycoprotein substrate + 0.5730 57.30%
CYP3A4 substrate + 0.6676 66.76%
CYP2C9 substrate - 0.8085 80.85%
CYP2D6 substrate - 0.8722 87.22%
CYP3A4 inhibition - 0.6882 68.82%
CYP2C9 inhibition - 0.6873 68.73%
CYP2C19 inhibition - 0.6515 65.15%
CYP2D6 inhibition - 0.8744 87.44%
CYP1A2 inhibition - 0.7850 78.50%
CYP2C8 inhibition - 0.6577 65.77%
CYP inhibitory promiscuity - 0.6680 66.80%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.7844 78.44%
Carcinogenicity (trinary) Non-required 0.4492 44.92%
Eye corrosion - 0.9864 98.64%
Eye irritation - 0.9778 97.78%
Skin irritation - 0.7170 71.70%
Skin corrosion - 0.9164 91.64%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8500 85.00%
Micronuclear + 0.6400 64.00%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.8198 81.98%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity + 0.5902 59.02%
Acute Oral Toxicity (c) III 0.5589 55.89%
Estrogen receptor binding + 0.5404 54.04%
Androgen receptor binding + 0.6619 66.19%
Thyroid receptor binding + 0.5219 52.19%
Glucocorticoid receptor binding + 0.5803 58.03%
Aromatase binding + 0.5314 53.14%
PPAR gamma + 0.6754 67.54%
Honey bee toxicity - 0.8727 87.27%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6360 63.60%
Fish aquatic toxicity + 0.9916 99.16%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.74% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.44% 91.11%
CHEMBL299 P17252 Protein kinase C alpha 96.66% 98.03%
CHEMBL2581 P07339 Cathepsin D 96.55% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.41% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 94.44% 94.73%
CHEMBL221 P23219 Cyclooxygenase-1 93.90% 90.17%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 91.65% 92.86%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.78% 99.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.48% 93.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.41% 90.71%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 87.38% 89.34%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.34% 96.61%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.54% 95.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.26% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 86.16% 95.93%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.37% 96.90%
CHEMBL340 P08684 Cytochrome P450 3A4 85.09% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.04% 89.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.93% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.86% 97.14%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 82.36% 92.29%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 81.99% 95.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.49% 92.88%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.48% 95.56%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 81.40% 96.00%
CHEMBL2996 Q05655 Protein kinase C delta 81.36% 97.79%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 80.43% 97.29%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.06% 91.24%
CHEMBL5255 O00206 Toll-like receptor 4 80.01% 92.50%

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 10095563
LOTUS LTS0059503
wikiData Q77515318