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Gymnastatin C

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 f7f25695-28d6-41a0-8e00-3a18a5ed24e8
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines
IUPAC Name (2E,4E)-N-[(3S,6S,7S,9R,10S)-7,9-dichloro-6,10-dihydroxy-2-methoxy-8-oxo-1-oxaspiro[4.5]decan-3-yl]-4,6-dimethyldodeca-2,4-dienamide
SMILES (Canonical) CCCCCCC(C)C=C(C)C=CC(=O)NC1CC2(C(C(C(=O)C(C2O)Cl)Cl)O)OC1OC
SMILES (Isomeric) CCCCCCC(C)/C=C(\C)/C=C/C(=O)N[C@H]1CC2([C@@H]([C@H](C(=O)[C@H]([C@H]2O)Cl)Cl)O)OC1OC
InChI InChI=1S/C24H37Cl2NO6/c1-5-6-7-8-9-14(2)12-15(3)10-11-17(28)27-16-13-24(33-23(16)32-4)21(30)18(25)20(29)19(26)22(24)31/h10-12,14,16,18-19,21-23,30-31H,5-9,13H2,1-4H3,(H,27,28)/b11-10+,15-12+/t14?,16-,18-,19+,21+,22+,23?,24?/m0/s1
InChI Key CFUQAHJWAPYZID-OESCQZSVSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C24H37Cl2NO6
Molecular Weight 506.50 g/mol
Exact Mass 505.1997933 g/mol
Topological Polar Surface Area (TPSA) 105.00 Ų
XlogP 4.70
Atomic LogP (AlogP) 3.23
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Gymnastatin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9543 95.43%
Caco-2 - 0.7859 78.59%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.5779 57.79%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8802 88.02%
OATP1B3 inhibitior + 0.9195 91.95%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6822 68.22%
BSEP inhibitior - 0.5630 56.30%
P-glycoprotein inhibitior - 0.4635 46.35%
P-glycoprotein substrate + 0.6140 61.40%
CYP3A4 substrate + 0.6857 68.57%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8750 87.50%
CYP3A4 inhibition - 0.7759 77.59%
CYP2C9 inhibition - 0.7304 73.04%
CYP2C19 inhibition - 0.7095 70.95%
CYP2D6 inhibition - 0.8755 87.55%
CYP1A2 inhibition - 0.7910 79.10%
CYP2C8 inhibition + 0.4637 46.37%
CYP inhibitory promiscuity - 0.6214 62.14%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8244 82.44%
Carcinogenicity (trinary) Non-required 0.4670 46.70%
Eye corrosion - 0.9851 98.51%
Eye irritation - 0.9617 96.17%
Skin irritation - 0.7254 72.54%
Skin corrosion - 0.9182 91.82%
Ames mutagenesis - 0.8000 80.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8657 86.57%
Micronuclear + 0.6600 66.00%
Hepatotoxicity - 0.5270 52.70%
skin sensitisation - 0.8318 83.18%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity + 0.6161 61.61%
Acute Oral Toxicity (c) III 0.5284 52.84%
Estrogen receptor binding + 0.6256 62.56%
Androgen receptor binding + 0.6364 63.64%
Thyroid receptor binding + 0.5216 52.16%
Glucocorticoid receptor binding + 0.6577 65.77%
Aromatase binding + 0.6289 62.89%
PPAR gamma + 0.5563 55.63%
Honey bee toxicity - 0.7787 77.87%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.7196 71.96%
Fish aquatic toxicity + 0.9669 96.69%

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 98.48% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.35% 96.09%
CHEMBL299 P17252 Protein kinase C alpha 96.98% 98.03%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.07% 99.17%
CHEMBL2581 P07339 Cathepsin D 94.00% 98.95%
CHEMBL2996 Q05655 Protein kinase C delta 93.95% 97.79%
CHEMBL230 P35354 Cyclooxygenase-2 92.78% 89.63%
CHEMBL221 P23219 Cyclooxygenase-1 92.70% 90.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.71% 94.45%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 90.37% 97.29%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.41% 93.56%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.88% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 88.65% 91.19%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 88.32% 91.24%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.54% 100.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.40% 96.61%
CHEMBL3401 O75469 Pregnane X receptor 86.66% 94.73%
CHEMBL5255 O00206 Toll-like receptor 4 86.34% 92.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.00% 89.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.00% 95.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.05% 97.09%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.53% 94.33%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 83.28% 92.86%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.58% 97.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.49% 92.62%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.21% 92.88%
CHEMBL3437 Q16853 Amine oxidase, copper containing 81.17% 94.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.45% 96.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.45% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.25% 95.89%

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 21774750
LOTUS LTS0064075
wikiData Q75070263