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7-Xylosyltaxol

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 820b3f2c-8204-472a-b24f-29c992053431
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives
IUPAC Name [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILES (Canonical) CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)OC8C(C(C(CO8)O)O)O)C)OC(=O)C
SMILES (Isomeric) CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)C)OC(=O)C
InChI InChI=1S/C52H59NO18/c1-26-33(68-47(63)39(58)37(29-16-10-7-11-17-29)53-45(61)30-18-12-8-13-19-30)23-52(64)44(70-46(62)31-20-14-9-15-21-31)42-50(6,43(60)41(67-27(2)54)36(26)49(52,4)5)34(22-35-51(42,25-66-35)71-28(3)55)69-48-40(59)38(57)32(56)24-65-48/h7-21,32-35,37-42,44,48,56-59,64H,22-25H2,1-6H3,(H,53,61)/t32-,33+,34+,35-,37+,38+,39-,40-,41-,42+,44+,48+,50-,51+,52-/m1/s1
InChI Key ZVEGOBHUZTXSFK-TZIKQHFSSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C52H59NO18
Molecular Weight 986.00 g/mol
Exact Mass 985.37321403 g/mol
Topological Polar Surface Area (TPSA) 280.00 Ų
XlogP 1.00
Atomic LogP (AlogP) 2.20
H-Bond Acceptor 18
H-Bond Donor 6
Rotatable Bonds 12

Synonyms

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Taxol-7-xyloside
90332-66-4
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CHEMBL3398369
DTXSID10454873
ZVEGOBHUZTXSFK-TZIKQHFSSA-N
AKOS040750460
CS-1154
HY-77574

2D Structure

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2D Structure of 7-Xylosyltaxol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6590 65.90%
Caco-2 - 0.8872 88.72%
Blood Brain Barrier - 1.0000 100.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.6670 66.70%
OATP2B1 inhibitior - 0.7464 74.64%
OATP1B1 inhibitior - 0.4849 48.49%
OATP1B3 inhibitior + 0.9401 94.01%
MATE1 inhibitior - 0.9100 91.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9442 94.42%
P-glycoprotein inhibitior + 0.7580 75.80%
P-glycoprotein substrate + 0.9245 92.45%
CYP3A4 substrate + 0.7800 78.00%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8814 88.14%
CYP3A4 inhibition - 0.9014 90.14%
CYP2C9 inhibition - 0.8862 88.62%
CYP2C19 inhibition - 0.8670 86.70%
CYP2D6 inhibition - 0.9266 92.66%
CYP1A2 inhibition - 0.8697 86.97%
CYP2C8 inhibition + 0.9485 94.85%
CYP inhibitory promiscuity - 0.9103 91.03%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.4909 49.09%
Eye corrosion - 0.9857 98.57%
Eye irritation - 0.9042 90.42%
Skin irritation - 0.7617 76.17%
Skin corrosion - 0.9271 92.71%
Ames mutagenesis - 0.8500 85.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7630 76.30%
Micronuclear + 0.7000 70.00%
Hepatotoxicity + 0.5008 50.08%
skin sensitisation - 0.8323 83.23%
Respiratory toxicity + 0.9333 93.33%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity + 0.4939 49.39%
Acute Oral Toxicity (c) III 0.6090 60.90%
Estrogen receptor binding + 0.8062 80.62%
Androgen receptor binding + 0.7954 79.54%
Thyroid receptor binding + 0.7025 70.25%
Glucocorticoid receptor binding + 0.7981 79.81%
Aromatase binding + 0.5963 59.63%
PPAR gamma + 0.8180 81.80%
Honey bee toxicity - 0.6290 62.90%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.9613 96.13%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.74% 85.14%
CHEMBL221 P23219 Cyclooxygenase-1 99.65% 90.17%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 99.29% 87.67%
CHEMBL2581 P07339 Cathepsin D 98.55% 98.95%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 97.97% 81.11%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.39% 91.11%
CHEMBL2535 P11166 Glucose transporter 95.24% 98.75%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.11% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.84% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.38% 86.33%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 91.62% 95.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.43% 99.23%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 91.36% 97.14%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 91.07% 96.47%
CHEMBL1951 P21397 Monoamine oxidase A 90.24% 91.49%
CHEMBL5028 O14672 ADAM10 89.49% 97.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.32% 89.00%
CHEMBL2179 P04062 Beta-glucocerebrosidase 89.30% 85.31%
CHEMBL340 P08684 Cytochrome P450 3A4 88.49% 91.19%
CHEMBL4302 P08183 P-glycoprotein 1 88.43% 92.98%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.82% 96.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.50% 97.09%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 86.38% 83.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 85.72% 94.62%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 83.90% 94.08%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 83.49% 92.67%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 83.47% 98.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.36% 94.45%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.32% 93.03%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.31% 91.07%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.87% 99.17%
CHEMBL4267 P37173 TGF-beta receptor type II 82.09% 88.18%
CHEMBL4208 P20618 Proteasome component C5 82.06% 90.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.74% 100.00%

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.
Taxus baccata
Taxus mairei

Cross-Links

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PubChem 11094265
NPASS NPC116862
ChEMBL CHEMBL3398369