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Taxchinin B

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 40f3018b-21f6-4fb3-9dcc-86f978600c23
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives
IUPAC Name [(1R,2S,3S,5S,8R,9R,10S,11S,13R,16S)-2,9,11,16-tetraacetyloxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-5-[(E)-3-phenylprop-2-enoyl]oxy-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-8-yl] benzoate
SMILES (Canonical) CC1=C2C(C(C3(C(CC4C(C3C(C2(CC1OC(=O)C=CC5=CC=CC=C5)C(C)(C)O)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C6=CC=CC=C6
SMILES (Isomeric) CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@]2(C[C@@H]1OC(=O)/C=C/C5=CC=CC=C5)C(C)(C)O)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C6=CC=CC=C6
InChI InChI=1S/C44H50O14/c1-24-31(56-34(49)20-19-29-15-11-9-12-16-29)22-43(41(6,7)51)35(24)36(57-40(50)30-17-13-10-14-18-30)38(54-26(3)46)42(8)32(53-25(2)45)21-33-44(23-52-33,58-28(5)48)37(42)39(43)55-27(4)47/h9-20,31-33,36-39,51H,21-23H2,1-8H3/b20-19+/t31-,32-,33+,36+,37-,38-,39-,42+,43-,44-/m0/s1
InChI Key CDOYUNMEWKKPNW-VGCGTIBDSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C44H50O14
Molecular Weight 802.90 g/mol
Exact Mass 802.32005626 g/mol
Topological Polar Surface Area (TPSA) 187.00 Ų
XlogP 4.00
Atomic LogP (AlogP) 4.85
H-Bond Acceptor 14
H-Bond Donor 1
Rotatable Bonds 10

Synonyms

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CHEMBL338242

2D Structure

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2D Structure of Taxchinin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9898 98.98%
Caco-2 - 0.8372 83.72%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.7978 79.78%
OATP2B1 inhibitior - 0.5837 58.37%
OATP1B1 inhibitior + 0.8201 82.01%
OATP1B3 inhibitior + 0.8901 89.01%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9880 98.80%
P-glycoprotein inhibitior + 0.8744 87.44%
P-glycoprotein substrate + 0.6788 67.88%
CYP3A4 substrate + 0.7194 71.94%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8925 89.25%
CYP3A4 inhibition - 0.7275 72.75%
CYP2C9 inhibition - 0.6212 62.12%
CYP2C19 inhibition - 0.7374 73.74%
CYP2D6 inhibition - 0.9193 91.93%
CYP1A2 inhibition - 0.6486 64.86%
CYP2C8 inhibition + 0.9157 91.57%
CYP inhibitory promiscuity - 0.8420 84.20%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5061 50.61%
Eye corrosion - 0.9872 98.72%
Eye irritation - 0.9075 90.75%
Skin irritation - 0.7048 70.48%
Skin corrosion - 0.9392 93.92%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8336 83.36%
Micronuclear - 0.5200 52.00%
Hepatotoxicity + 0.5149 51.49%
skin sensitisation - 0.7607 76.07%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.6059 60.59%
Acute Oral Toxicity (c) III 0.4900 49.00%
Estrogen receptor binding + 0.8077 80.77%
Androgen receptor binding + 0.7631 76.31%
Thyroid receptor binding + 0.6676 66.76%
Glucocorticoid receptor binding + 0.7863 78.63%
Aromatase binding + 0.6305 63.05%
PPAR gamma + 0.7892 78.92%
Honey bee toxicity - 0.6470 64.70%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6800 68.00%
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
CHEMBL1293249 Q13887 Kruppel-like factor 5 99.08% 86.33%
CHEMBL1951 P21397 Monoamine oxidase A 98.13% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.92% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 96.90% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.61% 95.56%
CHEMBL2581 P07339 Cathepsin D 93.69% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.66% 96.09%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 92.39% 95.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.89% 96.00%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 91.25% 89.44%
CHEMBL5028 O14672 ADAM10 91.19% 97.50%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 90.90% 87.67%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.64% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.56% 97.09%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 90.00% 94.62%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 88.42% 81.11%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 88.04% 83.00%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 86.54% 94.08%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.92% 99.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.82% 99.23%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.64% 97.14%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.10% 93.00%
CHEMBL2179 P04062 Beta-glucocerebrosidase 82.94% 85.31%
CHEMBL3401 O75469 Pregnane X receptor 82.59% 94.73%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.70% 89.34%
CHEMBL3192 Q9BY41 Histone deacetylase 8 81.08% 93.99%
CHEMBL3524 P56524 Histone deacetylase 4 80.26% 92.97%

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.
Equisetum hyemale
Taxus cuspidata
Taxus wallichiana var. chinensis

Cross-Links

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PubChem 9987911
NPASS NPC48599
LOTUS LTS0059872
wikiData Q104403491