[(1S,2S,3S,5S,8S,10S,14S)-2-acetyloxy-5,10-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-methylpropanoate
| Internal ID | 4bc62e59-1e67-475f-b972-d4515acdeeb7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives |
| IUPAC Name | [(1S,2S,3S,5S,8S,10S,14S)-2-acetyloxy-5,10-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-methylpropanoate |
| SMILES (Canonical) | CC1=C2C(CC3(CCC(C(=C)C3C(C(C2(C)C)C(C1)OC(=O)C(C)C)OC(=O)C)O)C)O |
| SMILES (Isomeric) | CC1=C2[C@H](C[C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)[C@H](C1)OC(=O)C(C)C)OC(=O)C)O)C)O |
| InChI | InChI=1S/C26H40O6/c1-13(2)24(30)32-19-11-14(3)20-18(29)12-26(8)10-9-17(28)15(4)21(26)23(31-16(5)27)22(19)25(20,6)7/h13,17-19,21-23,28-29H,4,9-12H2,1-3,5-8H3/t17-,18-,19-,21-,22-,23-,26-/m0/s1 |
| InChI Key | CDBBKGHFRRSYNG-BUOWYWNVSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H40O6 |
| Molecular Weight | 448.60 g/mol |
| Exact Mass | 448.28248899 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 3.95 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,3S,5S,8S,10S,14S)-2-acetyloxy-5,10-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/07/taxuyunnanine-i.jpg "2D Structure of [(1S,2S,3S,5S,8S,10S,14S)-2-acetyloxy-5,10-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-14-tricyclo[9.3.1.03,8]pentadec-11-enyl] 2-methylpropanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9915 | 99.15% |
| Caco-2 | - | 0.5773 | 57.73% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8667 | 86.67% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8780 | 87.80% |
| OATP1B3 inhibitior | - | 0.6424 | 64.24% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6821 | 68.21% |
| BSEP inhibitior | - | 0.5833 | 58.33% |
| P-glycoprotein inhibitior | - | 0.4669 | 46.69% |
| P-glycoprotein substrate | - | 0.6475 | 64.75% |
| CYP3A4 substrate | + | 0.6858 | 68.58% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8477 | 84.77% |
| CYP3A4 inhibition | - | 0.6811 | 68.11% |
| CYP2C9 inhibition | - | 0.8058 | 80.58% |
| CYP2C19 inhibition | - | 0.8667 | 86.67% |
| CYP2D6 inhibition | - | 0.9563 | 95.63% |
| CYP1A2 inhibition | - | 0.7720 | 77.20% |
| CYP2C8 inhibition | - | 0.6003 | 60.03% |
| CYP inhibitory promiscuity | - | 0.9484 | 94.84% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9643 | 96.43% |
| Carcinogenicity (trinary) | Non-required | 0.6544 | 65.44% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | - | 0.8766 | 87.66% |
| Skin irritation | + | 0.5856 | 58.56% |
| Skin corrosion | - | 0.9465 | 94.65% |
| Ames mutagenesis | - | 0.6523 | 65.23% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6054 | 60.54% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.5216 | 52.16% |
| skin sensitisation | - | 0.6459 | 64.59% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.5853 | 58.53% |
| Acute Oral Toxicity (c) | I | 0.7253 | 72.53% |
| Estrogen receptor binding | + | 0.8082 | 80.82% |
| Androgen receptor binding | + | 0.5806 | 58.06% |
| Thyroid receptor binding | + | 0.5512 | 55.12% |
| Glucocorticoid receptor binding | + | 0.7804 | 78.04% |
| Aromatase binding | + | 0.6169 | 61.69% |
| PPAR gamma | + | 0.6455 | 64.55% |
| Honey bee toxicity | - | 0.6387 | 63.87% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| 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 | 97.27% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.94% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.25% | 94.45% |
| CHEMBL204 | P00734 | Thrombin | 91.21% | 96.01% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.88% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.26% | 91.19% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.01% | 90.17% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.56% | 96.38% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 87.37% | 92.78% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 87.09% | 97.47% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.27% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.84% | 94.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.27% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.91% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.04% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.64% | 96.47% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.05% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.63% | 95.89% |
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.
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| There are no matching plants. |