Gymnasterkoreayne D

Details

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Internal ID 36cba368-bf90-4342-a395-c2d671b30307
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
IUPAC Name [(2E,8S,9Z)-8-hydroxyheptadeca-2,9,16-trien-4,6-diynyl] acetate
SMILES (Canonical) CC(=O)OCC=CC#CC#CC(C=CCCCCCC=C)O
SMILES (Isomeric) CC(=O)OC/C=C/C#CC#C[C@H](/C=C\CCCCCC=C)O
InChI InChI=1S/C19H24O3/c1-3-4-5-6-7-9-12-15-19(21)16-13-10-8-11-14-17-22-18(2)20/h3,11-12,14-15,19,21H,1,4-7,9,17H2,2H3/b14-11+,15-12-/t19-/m0/s1
InChI Key WFUJLLBLXRMATA-VXNUQSGTSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C19H24O3
Molecular Weight 300.40 g/mol
Exact Mass 300.17254462 g/mol
Topological Polar Surface Area (TPSA) 46.50 Ų
XlogP 4.20
Atomic LogP (AlogP) 3.17
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 9

Synonyms

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CHEMBL465855

2D Structure

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2D Structure of Gymnasterkoreayne D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9762 97.62%
Caco-2 - 0.5982 59.82%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7916 79.16%
OATP2B1 inhibitior - 0.8575 85.75%
OATP1B1 inhibitior + 0.8787 87.87%
OATP1B3 inhibitior + 0.9493 94.93%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior - 0.5618 56.18%
P-glycoprotein inhibitior - 0.8200 82.00%
P-glycoprotein substrate - 0.8047 80.47%
CYP3A4 substrate + 0.5771 57.71%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8654 86.54%
CYP3A4 inhibition - 0.8053 80.53%
CYP2C9 inhibition - 0.7753 77.53%
CYP2C19 inhibition - 0.7972 79.72%
CYP2D6 inhibition - 0.9176 91.76%
CYP1A2 inhibition - 0.6251 62.51%
CYP2C8 inhibition - 0.7467 74.67%
CYP inhibitory promiscuity - 0.7717 77.17%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.6623 66.23%
Carcinogenicity (trinary) Non-required 0.7327 73.27%
Eye corrosion + 0.7994 79.94%
Eye irritation - 0.8474 84.74%
Skin irritation + 0.5963 59.63%
Skin corrosion - 0.8487 84.87%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4769 47.69%
Micronuclear - 0.9600 96.00%
Hepatotoxicity - 0.5500 55.00%
skin sensitisation + 0.7611 76.11%
Respiratory toxicity - 0.7889 78.89%
Reproductive toxicity - 0.9424 94.24%
Mitochondrial toxicity - 0.8625 86.25%
Nephrotoxicity + 0.6686 66.86%
Acute Oral Toxicity (c) III 0.6375 63.75%
Estrogen receptor binding + 0.6767 67.67%
Androgen receptor binding - 0.6724 67.24%
Thyroid receptor binding - 0.5314 53.14%
Glucocorticoid receptor binding - 0.4773 47.73%
Aromatase binding + 0.5580 55.80%
PPAR gamma + 0.6609 66.09%
Honey bee toxicity - 0.7244 72.44%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5163 51.63%
Fish aquatic toxicity + 0.9733 97.33%

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 96.25% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.32% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.80% 91.11%
CHEMBL240 Q12809 HERG 91.20% 89.76%
CHEMBL2581 P07339 Cathepsin D 88.46% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.36% 94.45%
CHEMBL1937 Q92769 Histone deacetylase 2 87.72% 94.75%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 86.56% 97.29%
CHEMBL1829 O15379 Histone deacetylase 3 85.92% 95.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 84.66% 95.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.11% 96.00%
CHEMBL340 P08684 Cytochrome P450 3A4 81.76% 91.19%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.64% 96.47%
CHEMBL3401 O75469 Pregnane X receptor 80.95% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.16% 86.33%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.03% 94.33%

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.
Aster koraiensis
Baccharis thesioides
Bonnetia paniculata
Glycosmis ovoidea
Raukaua simplex
Veronica chamaedrys
Vitex agnus-castus

Cross-Links

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PubChem 9972025
NPASS NPC265551
LOTUS LTS0215381
wikiData Q105304208