[(1S,2S,3R,5S,7S,8S,10S,14S)-2,10,14-triacetyloxy-7-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
| Internal ID | c5170c17-e201-4385-9ae8-d1eac37d1f5a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives |
| IUPAC Name | [(1S,2S,3R,5S,7S,8S,10S,14S)-2,10,14-triacetyloxy-7-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H40O9/c1-13-10-20(35-16(4)30)25-26(37-18(6)32)24-14(2)19(34-15(3)29)11-22(33)28(24,9)12-21(36-17(5)31)23(13)27(25,7)8/h19-22,24-26,33H,2,10-12H2,1,3-9H3/t19-,20-,21-,22-,24-,25-,26-,28+/m0/s1 |
| InChI Key | UCZNNEIDEURDED-FPOKQUGOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H40O9 |
| Molecular Weight | 520.60 g/mol |
| Exact Mass | 520.26723285 g/mol |
| Topological Polar Surface Area (TPSA) | 125.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 3.42 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,3R,5S,7S,8S,10S,14S)-2,10,14-triacetyloxy-7-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/07/2alpha5alpha10beta14beta-tetraacetoxy-7beta-hydroxytaxa-42011-diene.jpg "2D Structure of [(1S,2S,3R,5S,7S,8S,10S,14S)-2,10,14-triacetyloxy-7-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9967 | 99.67% |
| Caco-2 | - | 0.6982 | 69.82% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8285 | 82.85% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8591 | 85.91% |
| OATP1B3 inhibitior | - | 0.2718 | 27.18% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.7111 | 71.11% |
| P-glycoprotein inhibitior | + | 0.7664 | 76.64% |
| P-glycoprotein substrate | - | 0.5704 | 57.04% |
| CYP3A4 substrate | + | 0.6832 | 68.32% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8477 | 84.77% |
| CYP3A4 inhibition | - | 0.5868 | 58.68% |
| CYP2C9 inhibition | - | 0.8142 | 81.42% |
| CYP2C19 inhibition | - | 0.8499 | 84.99% |
| CYP2D6 inhibition | - | 0.9648 | 96.48% |
| CYP1A2 inhibition | - | 0.8801 | 88.01% |
| CYP2C8 inhibition | + | 0.4569 | 45.69% |
| CYP inhibitory promiscuity | - | 0.9651 | 96.51% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9056 | 90.56% |
| Carcinogenicity (trinary) | Non-required | 0.6132 | 61.32% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.8673 | 86.73% |
| Skin irritation | - | 0.5204 | 52.04% |
| Skin corrosion | - | 0.9574 | 95.74% |
| Ames mutagenesis | - | 0.6037 | 60.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7301 | 73.01% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.5914 | 59.14% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.5710 | 57.10% |
| Acute Oral Toxicity (c) | I | 0.5501 | 55.01% |
| Estrogen receptor binding | + | 0.7976 | 79.76% |
| Androgen receptor binding | + | 0.6187 | 61.87% |
| Thyroid receptor binding | + | 0.5797 | 57.97% |
| Glucocorticoid receptor binding | + | 0.7886 | 78.86% |
| Aromatase binding | + | 0.6680 | 66.80% |
| PPAR gamma | + | 0.6689 | 66.89% |
| Honey bee toxicity | - | 0.5982 | 59.82% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5345 | 53.45% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 96.62% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.78% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.76% | 91.19% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.91% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.85% | 85.14% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.60% | 93.04% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.12% | 94.45% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.87% | 97.79% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.79% | 94.33% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.49% | 94.62% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.36% | 91.24% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.16% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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