PlantaeDB Logo
Login Sign-up

TaxezopidineL

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

Top
Internal ID 7219ebcd-59ac-42cb-a283-c96948205f1f
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives
IUPAC Name [(1R,2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-3,4,6,11-tetraacetyloxy-5-(acetyloxymethyl)-2-hydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] (E)-3-phenylprop-2-enoate
SMILES (Canonical) CC(=O)OCC12C(CC(C(=C)C1C(C3CC(=O)C4(C(C3(CO4)C)(C(C2OC(=O)C)OC(=O)C)O)C)OC(=O)C)OC(=O)C=CC5=CC=CC=C5)OC(=O)C
SMILES (Isomeric) CC(=O)OC[C@@]12[C@H](C[C@@H](C(=C)[C@H]1[C@@H]([C@@H]3CC(=O)[C@@]4([C@@]([C@]3(CO4)C)([C@H]([C@@H]2OC(=O)C)OC(=O)C)O)C)OC(=O)C)OC(=O)/C=C/C5=CC=CC=C5)OC(=O)C
InChI InChI=1S/C39H46O15/c1-20-28(54-31(46)15-14-26-12-10-9-11-13-26)17-30(50-22(3)41)38(19-48-21(2)40)32(20)33(51-23(4)42)27-16-29(45)37(8)39(47,36(27,7)18-49-37)35(53-25(6)44)34(38)52-24(5)43/h9-15,27-28,30,32-35,47H,1,16-19H2,2-8H3/b15-14+/t27-,28-,30-,32-,33+,34-,35-,36-,37+,38+,39-/m0/s1
InChI Key YJLKXWCZWJGUAN-OILLXYFHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C39H46O15
Molecular Weight 754.80 g/mol
Exact Mass 754.28367076 g/mol
Topological Polar Surface Area (TPSA) 204.00 Ų
XlogP 1.80
Atomic LogP (AlogP) 2.59
H-Bond Acceptor 15
H-Bond Donor 1
Rotatable Bonds 9

Synonyms

Top
219749-76-5
[(1R,2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-3,4,6,11-Tetraacetyloxy-5-(acetyloxymethyl)-2-hydroxy-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] (E)-3-phenylprop-2-enoate
TaxezopidineL

2D Structure

Top
2D Structure of TaxezopidineL

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9805 98.05%
Caco-2 - 0.8430 84.30%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.7155 71.55%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8236 82.36%
OATP1B3 inhibitior + 0.8747 87.47%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9894 98.94%
P-glycoprotein inhibitior + 0.8399 83.99%
P-glycoprotein substrate + 0.5504 55.04%
CYP3A4 substrate + 0.6833 68.33%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8925 89.25%
CYP3A4 inhibition + 0.5137 51.37%
CYP2C9 inhibition - 0.6106 61.06%
CYP2C19 inhibition - 0.5964 59.64%
CYP2D6 inhibition - 0.9529 95.29%
CYP1A2 inhibition - 0.6808 68.08%
CYP2C8 inhibition + 0.8163 81.63%
CYP inhibitory promiscuity - 0.7293 72.93%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5982 59.82%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9006 90.06%
Skin irritation - 0.6263 62.63%
Skin corrosion - 0.9469 94.69%
Ames mutagenesis - 0.5128 51.28%
Human Ether-a-go-go-Related Gene inhibition + 0.6955 69.55%
Micronuclear - 0.6700 67.00%
Hepatotoxicity - 0.5272 52.72%
skin sensitisation - 0.8334 83.34%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.5627 56.27%
Acute Oral Toxicity (c) III 0.3523 35.23%
Estrogen receptor binding + 0.7829 78.29%
Androgen receptor binding + 0.7741 77.41%
Thyroid receptor binding + 0.6409 64.09%
Glucocorticoid receptor binding + 0.7572 75.72%
Aromatase binding + 0.6716 67.16%
PPAR gamma + 0.7848 78.48%
Honey bee toxicity - 0.7156 71.56%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 1.0000 100.00%

Targets

Top

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 99.01% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.12% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 95.35% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.03% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.95% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.92% 85.14%
CHEMBL2581 P07339 Cathepsin D 92.76% 98.95%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 92.55% 95.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.16% 96.00%
CHEMBL5028 O14672 ADAM10 89.53% 97.50%
CHEMBL2996 Q05655 Protein kinase C delta 88.67% 97.79%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.68% 99.23%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 85.22% 94.62%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 84.40% 89.34%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.82% 97.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.41% 91.07%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.21% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.75% 94.45%

Plants that contains it

Top
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.
Equisetum hyemale
Taxus cuspidata
Taxus wallichiana var. chinensis

Cross-Links

Top
PubChem 10078812
NPASS NPC79767
LOTUS LTS0068622
wikiData Q105349329