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Globostellatic acid J, K

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 da91ca71-7a24-40d6-81ea-759b4223502c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (3E,3aS,5aR,6R,7R,9aR,9bS)-7-acetyloxy-3-[(3E,5E,7E)-9-ethoxy-10-hydroxy-6,10-dimethylundeca-3,5,7-trien-2-ylidene]-3a,6,9a-trimethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalene-6-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H50O7/c1-10-40-27(31(5,6)39)15-14-21(2)12-11-13-22(3)29-24(36)20-26-32(7)19-17-28(41-23(4)35)34(9,30(37)38)25(32)16-18-33(26,29)8/h11-15,25-28,39H,10,16-20H2,1-9H3,(H,37,38)/b13-11+,15-14+,21-12+,29-22-/t25-,26+,27?,28-,32+,33+,34-/m1/s1
InChI Key OGWOVOJMJVNNDW-CRLRYPEHSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C34H50O7
Molecular Weight 570.80 g/mol
Exact Mass 570.35565393 g/mol
Topological Polar Surface Area (TPSA) 110.00 Ų
XlogP 6.30
Atomic LogP (AlogP) 6.37
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 9

Synonyms

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CHEMBL505260
InChI=1/C34H50O7/c1-10-40-27(31(5,6)39)15-14-21(2)12-11-13-22(3)29-24(36)20-26-32(7)19-17-28(41-23(4)35)34(9,30(37)38)25(32)16-18-33(26,29)8/h11-15,25-28,39H,10,16-20H2,1-9H3,(H,37,38)/b13-11+,15-14+,21-12+,29-22-/t25-,26+,27?,28-,32+,33+,34-/m1/s

2D Structure

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2D Structure of Globostellatic acid J, K

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9890 98.90%
Caco-2 - 0.7674 76.74%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.8582 85.82%
OATP2B1 inhibitior - 0.7152 71.52%
OATP1B1 inhibitior + 0.8181 81.81%
OATP1B3 inhibitior + 0.9402 94.02%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.5843 58.43%
BSEP inhibitior + 0.9936 99.36%
P-glycoprotein inhibitior + 0.8117 81.17%
P-glycoprotein substrate - 0.5171 51.71%
CYP3A4 substrate + 0.7151 71.51%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9178 91.78%
CYP3A4 inhibition - 0.8532 85.32%
CYP2C9 inhibition - 0.8106 81.06%
CYP2C19 inhibition - 0.9107 91.07%
CYP2D6 inhibition - 0.9149 91.49%
CYP1A2 inhibition - 0.8548 85.48%
CYP2C8 inhibition + 0.5438 54.38%
CYP inhibitory promiscuity - 0.7284 72.84%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6067 60.67%
Eye corrosion - 0.9938 99.38%
Eye irritation - 0.9178 91.78%
Skin irritation + 0.6516 65.16%
Skin corrosion - 0.9655 96.55%
Ames mutagenesis - 0.6570 65.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6773 67.73%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.6306 63.06%
skin sensitisation - 0.8747 87.47%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity + 0.5111 51.11%
Acute Oral Toxicity (c) III 0.6366 63.66%
Estrogen receptor binding + 0.7858 78.58%
Androgen receptor binding + 0.6048 60.48%
Thyroid receptor binding + 0.6466 64.66%
Glucocorticoid receptor binding + 0.8014 80.14%
Aromatase binding + 0.6850 68.50%
PPAR gamma + 0.6403 64.03%
Honey bee toxicity - 0.7479 74.79%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5700 57.00%
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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.43% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 97.40% 83.82%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.23% 97.25%
CHEMBL2581 P07339 Cathepsin D 93.92% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.42% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.06% 94.45%
CHEMBL236 P41143 Delta opioid receptor 89.33% 99.35%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.75% 95.89%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.30% 82.69%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.10% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.97% 91.11%
CHEMBL340 P08684 Cytochrome P450 3A4 86.93% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.50% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.32% 97.14%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.84% 100.00%
CHEMBL5028 O14672 ADAM10 83.50% 97.50%
CHEMBL1902 P62942 FK506-binding protein 1A 83.09% 97.05%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.89% 95.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.03% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 81.82% 90.17%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.71% 93.04%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.13% 99.17%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.10% 93.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.76% 92.62%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.76% 82.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.69% 91.07%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.48% 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 11721126
LOTUS LTS0113351
wikiData Q105191909