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10-Oxotaxol

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 ffea319c-5dc3-4e07-b045-33bac3d41d91
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives
IUPAC Name [(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILES (Canonical) CC1=C2C(=O)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)O)C
SMILES (Isomeric) CC1=C2C(=O)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
InChI InChI=1S/C45H47NO13/c1-24-29(57-41(54)35(50)33(26-15-9-6-10-16-26)46-39(52)27-17-11-7-12-18-27)22-45(55)38(58-40(53)28-19-13-8-14-20-28)36-43(5,37(51)34(49)32(24)42(45,3)4)30(48)21-31-44(36,23-56-31)59-25(2)47/h6-20,29-31,33,35-36,38,48,50,55H,21-23H2,1-5H3,(H,46,52)/t29-,30-,31+,33-,35+,36-,38-,43+,44-,45+/m0/s1
InChI Key CJCYABFPESVRKC-QRTSWCPHSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C45H47NO13
Molecular Weight 809.90 g/mol
Exact Mass 809.30474055 g/mol
Topological Polar Surface Area (TPSA) 212.00 Ų
XlogP 2.30
Atomic LogP (AlogP) 3.37
H-Bond Acceptor 13
H-Bond Donor 4
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 10-Oxotaxol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9470 94.70%
Caco-2 - 0.9086 90.86%
Blood Brain Barrier - 1.0000 100.00%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.6557 65.57%
OATP2B1 inhibitior + 0.5894 58.94%
OATP1B1 inhibitior - 0.4337 43.37%
OATP1B3 inhibitior + 0.9479 94.79%
MATE1 inhibitior - 0.8500 85.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9690 96.90%
P-glycoprotein inhibitior + 0.7875 78.75%
P-glycoprotein substrate + 0.9010 90.10%
CYP3A4 substrate + 0.7632 76.32%
CYP2C9 substrate - 0.8021 80.21%
CYP2D6 substrate - 0.8889 88.89%
CYP3A4 inhibition - 0.8309 83.09%
CYP2C9 inhibition - 0.9071 90.71%
CYP2C19 inhibition - 0.9025 90.25%
CYP2D6 inhibition - 0.9231 92.31%
CYP1A2 inhibition - 0.9045 90.45%
CYP2C8 inhibition + 0.9275 92.75%
CYP inhibitory promiscuity - 0.8937 89.37%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.4813 48.13%
Eye corrosion - 0.9872 98.72%
Eye irritation - 0.9122 91.22%
Skin irritation - 0.7657 76.57%
Skin corrosion - 0.9352 93.52%
Ames mutagenesis - 0.8500 85.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7845 78.45%
Micronuclear + 0.7300 73.00%
Hepatotoxicity + 0.6083 60.83%
skin sensitisation - 0.8230 82.30%
Respiratory toxicity + 0.9222 92.22%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity + 0.5123 51.23%
Acute Oral Toxicity (c) III 0.5918 59.18%
Estrogen receptor binding + 0.8245 82.45%
Androgen receptor binding + 0.7913 79.13%
Thyroid receptor binding + 0.7350 73.50%
Glucocorticoid receptor binding + 0.7683 76.83%
Aromatase binding + 0.6112 61.12%
PPAR gamma + 0.7985 79.85%
Honey bee toxicity - 0.6571 65.71%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9852 98.52%

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
CHEMBL221 P23219 Cyclooxygenase-1 99.55% 90.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.66% 85.14%
CHEMBL2581 P07339 Cathepsin D 98.65% 98.95%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 97.40% 87.67%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 94.62% 81.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.25% 96.09%
CHEMBL1951 P21397 Monoamine oxidase A 93.48% 91.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.94% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.56% 99.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.38% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 90.16% 91.19%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.87% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.81% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.63% 89.00%
CHEMBL2535 P11166 Glucose transporter 89.49% 98.75%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.93% 97.14%
CHEMBL5028 O14672 ADAM10 88.72% 97.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.79% 96.47%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 87.25% 98.75%
CHEMBL2179 P04062 Beta-glucocerebrosidase 87.22% 85.31%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 86.99% 94.08%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 86.02% 83.00%
CHEMBL4302 P08183 P-glycoprotein 1 85.09% 92.98%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.21% 97.09%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 84.17% 94.62%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.80% 95.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.48% 96.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.44% 96.90%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.69% 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 brevifolia

Cross-Links

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PubChem 10581238
NPASS NPC191193
ChEMBL CHEMBL507766