[(1'S,2S,2'S,3'R,5'S,7'S,8'S,9'R,10'R)-10',13'-diacetyloxy-1',2',7',9'-tetrahydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-5'-yl] acetate
| Internal ID | 3a3fefac-d8c1-4bab-b0d1-a9d64260123f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives |
| IUPAC Name | [(1'S,2S,2'S,3'R,5'S,7'S,8'S,9'R,10'R)-10',13'-diacetyloxy-1',2',7',9'-tetrahydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-5'-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H38O11/c1-11-15(35-12(2)27)9-26(33)22(32)20-24(7,16(30)8-17(36-13(3)28)25(20)10-34-25)21(31)19(37-14(4)29)18(11)23(26,5)6/h15-17,19-22,30-33H,8-10H2,1-7H3/t15?,16-,17-,19+,20-,21-,22-,24+,25-,26+/m0/s1 |
| InChI Key | FZSTXGZIVKPKQT-HBQJDUTBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H38O11 |
| Molecular Weight | 526.60 g/mol |
| Exact Mass | 526.24141202 g/mol |
| Topological Polar Surface Area (TPSA) | 172.00 Ų |
| XlogP | -1.10 |
| Atomic LogP (AlogP) | 0.15 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [(1'S,2S,2'S,3'R,5'S,7'S,8'S,9'R,10'R)-10',13'-diacetyloxy-1',2',7',9'-tetrahydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-5'-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/07/cf70ce40-24cb-11ee-b213-6f207589673b.jpg "2D Structure of [(1'S,2S,2'S,3'R,5'S,7'S,8'S,9'R,10'R)-10',13'-diacetyloxy-1',2',7',9'-tetrahydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-5'-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9413 | 94.13% |
| Caco-2 | - | 0.7217 | 72.17% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8105 | 81.05% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9044 | 90.44% |
| OATP1B3 inhibitior | + | 0.8890 | 88.90% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7335 | 73.35% |
| P-glycoprotein inhibitior | + | 0.6322 | 63.22% |
| P-glycoprotein substrate | + | 0.5315 | 53.15% |
| CYP3A4 substrate | + | 0.6605 | 66.05% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8571 | 85.71% |
| CYP3A4 inhibition | - | 0.8868 | 88.68% |
| CYP2C9 inhibition | - | 0.7932 | 79.32% |
| CYP2C19 inhibition | - | 0.8620 | 86.20% |
| CYP2D6 inhibition | - | 0.9168 | 91.68% |
| CYP1A2 inhibition | - | 0.8044 | 80.44% |
| CYP2C8 inhibition | + | 0.5240 | 52.40% |
| CYP inhibitory promiscuity | - | 0.9506 | 95.06% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6274 | 62.74% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.8966 | 89.66% |
| Skin irritation | - | 0.6452 | 64.52% |
| Skin corrosion | - | 0.9380 | 93.80% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6825 | 68.25% |
| Micronuclear | - | 0.5000 | 50.00% |
| Hepatotoxicity | - | 0.5297 | 52.97% |
| skin sensitisation | - | 0.7935 | 79.35% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.4933 | 49.33% |
| Estrogen receptor binding | + | 0.7699 | 76.99% |
| Androgen receptor binding | + | 0.6685 | 66.85% |
| Thyroid receptor binding | + | 0.5401 | 54.01% |
| Glucocorticoid receptor binding | + | 0.7057 | 70.57% |
| Aromatase binding | + | 0.7320 | 73.20% |
| PPAR gamma | + | 0.6305 | 63.05% |
| Honey bee toxicity | - | 0.6576 | 65.76% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9879 | 98.79% |
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 | 97.24% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.32% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.60% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.42% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.33% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.19% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.60% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.84% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.41% | 96.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.37% | 91.19% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.00% | 95.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.06% | 94.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.06% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.67% | 96.77% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.14% | 97.21% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.60% | 94.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.43% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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