10beta,14beta-Dihydroxytaxa-4(20),11-dien-5alpha-yl acetate
| Internal ID | 7bee1f3c-b251-46c7-bd0f-267986c94c9c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives |
| IUPAC Name | [(1S,3S,5S,8S,10S,14S)-10,14-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate |
| SMILES (Canonical) | CC1=C2C(CC3(CCC(C(=C)C3CC(C2(C)C)C(C1)O)OC(=O)C)C)O |
| SMILES (Isomeric) | CC1=C2[C@H](C[C@@]3(CC[C@@H](C(=C)[C@H]3C[C@@H](C2(C)C)[C@H](C1)O)OC(=O)C)C)O |
| InChI | InChI=1S/C22H34O4/c1-12-9-17(24)16-10-15-13(2)19(26-14(3)23)7-8-22(15,6)11-18(25)20(12)21(16,4)5/h15-19,24-25H,2,7-11H2,1,3-6H3/t15-,16-,17+,18+,19+,22+/m1/s1 |
| InChI Key | KHXOPJUQEGBFTQ-WDHPPJNLSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H34O4 |
| Molecular Weight | 362.50 g/mol |
| Exact Mass | 362.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 3.77 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| CHEBI:63663 |
| 5alpha-Acetoxy-10beta,14beta-dihydroxytaxadiene |
| [(1S,3S,5S,8S,10S,14S)-10,14-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate |
| ((1S,3S,5S,8S,10S,14S)-10,14-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo(9.3.1.03,8)pentadec-11-enyl) acetate |
| RefChem:77669 |
| C20151 |
| Q27132713 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9935 | 99.35% |
| Caco-2 | + | 0.6218 | 62.18% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8613 | 86.13% |
| OATP2B1 inhibitior | - | 0.8643 | 86.43% |
| OATP1B1 inhibitior | + | 0.8571 | 85.71% |
| OATP1B3 inhibitior | - | 0.4508 | 45.08% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6571 | 65.71% |
| BSEP inhibitior | - | 0.8288 | 82.88% |
| P-glycoprotein inhibitior | - | 0.5981 | 59.81% |
| P-glycoprotein substrate | - | 0.6618 | 66.18% |
| CYP3A4 substrate | + | 0.6809 | 68.09% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8477 | 84.77% |
| CYP3A4 inhibition | - | 0.7504 | 75.04% |
| CYP2C9 inhibition | - | 0.8331 | 83.31% |
| CYP2C19 inhibition | - | 0.8717 | 87.17% |
| CYP2D6 inhibition | - | 0.9442 | 94.42% |
| CYP1A2 inhibition | - | 0.8114 | 81.14% |
| CYP2C8 inhibition | + | 0.4945 | 49.45% |
| CYP inhibitory promiscuity | - | 0.9103 | 91.03% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9743 | 97.43% |
| Carcinogenicity (trinary) | Non-required | 0.6795 | 67.95% |
| Eye corrosion | - | 0.9926 | 99.26% |
| Eye irritation | - | 0.7530 | 75.30% |
| Skin irritation | + | 0.5864 | 58.64% |
| Skin corrosion | - | 0.9604 | 96.04% |
| Ames mutagenesis | - | 0.7428 | 74.28% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6450 | 64.50% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.5622 | 56.22% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.6948 | 69.48% |
| Acute Oral Toxicity (c) | III | 0.8267 | 82.67% |
| Estrogen receptor binding | + | 0.7857 | 78.57% |
| Androgen receptor binding | - | 0.4820 | 48.20% |
| Thyroid receptor binding | + | 0.6233 | 62.33% |
| Glucocorticoid receptor binding | + | 0.8873 | 88.73% |
| Aromatase binding | + | 0.5294 | 52.94% |
| PPAR gamma | - | 0.5164 | 51.64% |
| Honey bee toxicity | - | 0.6121 | 61.21% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5145 | 51.45% |
| 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 | 96.92% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.07% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.15% | 97.09% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 91.40% | 91.24% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.02% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.11% | 91.19% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.07% | 90.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.00% | 85.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.58% | 82.69% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.11% | 97.25% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.62% | 94.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.17% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.09% | 96.95% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.86% | 95.50% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.61% | 95.50% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.38% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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