[(1R,2R,3R,4S,7R,8Z,12R,13R,14S,15R,16R)-2,14,15,16-tetraacetyloxy-3-hydroxy-4,9,13-trimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-12-yl] acetate
| Internal ID | 7e120364-7fbc-4dc7-a705-5d2941584899 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(1R,2R,3R,4S,7R,8Z,12R,13R,14S,15R,16R)-2,14,15,16-tetraacetyloxy-3-hydroxy-4,9,13-trimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-12-yl] acetate |
| SMILES (Canonical) | CC1C(=O)OC2C1(C(C3C(=C)C(C(C(C3(C(CCC(=C2)C)OC(=O)C)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)O |
| SMILES (Isomeric) | C[C@@H]1C(=O)O[C@H]/2[C@]1([C@@H]([C@@H]3C(=C)[C@H]([C@H]([C@H]([C@]3([C@@H](CC/C(=C2)/C)OC(=O)C)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)O |
| InChI | InChI=1S/C30H40O13/c1-13-10-11-21(38-16(4)31)29(9)23(26(41-19(7)34)30(37)15(3)28(36)43-22(30)12-13)14(2)24(39-17(5)32)25(40-18(6)33)27(29)42-20(8)35/h12,15,21-27,37H,2,10-11H2,1,3-9H3/b13-12-/t15-,21-,22-,23+,24-,25-,26-,27-,29+,30-/m1/s1 |
| InChI Key | BKPVDGWEAXIPIF-HLTBGROXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H40O13 |
| Molecular Weight | 608.60 g/mol |
| Exact Mass | 608.24689133 g/mol |
| Topological Polar Surface Area (TPSA) | 178.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.87 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [(1R,2R,3R,4S,7R,8Z,12R,13R,14S,15R,16R)-2,14,15,16-tetraacetyloxy-3-hydroxy-4,9,13-trimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-12-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/8305c9b0-81e8-11ee-9b6d-d7fc19d3a2d5.jpg "2D Structure of [(1R,2R,3R,4S,7R,8Z,12R,13R,14S,15R,16R)-2,14,15,16-tetraacetyloxy-3-hydroxy-4,9,13-trimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-12-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9815 | 98.15% |
| Caco-2 | - | 0.7510 | 75.10% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6224 | 62.24% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8667 | 86.67% |
| OATP1B3 inhibitior | + | 0.8074 | 80.74% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7771 | 77.71% |
| BSEP inhibitior | + | 0.7440 | 74.40% |
| P-glycoprotein inhibitior | + | 0.8620 | 86.20% |
| P-glycoprotein substrate | - | 0.6815 | 68.15% |
| CYP3A4 substrate | + | 0.7002 | 70.02% |
| CYP2C9 substrate | - | 0.8135 | 81.35% |
| CYP2D6 substrate | - | 0.8794 | 87.94% |
| CYP3A4 inhibition | - | 0.6089 | 60.89% |
| CYP2C9 inhibition | - | 0.9124 | 91.24% |
| CYP2C19 inhibition | - | 0.9025 | 90.25% |
| CYP2D6 inhibition | - | 0.9510 | 95.10% |
| CYP1A2 inhibition | + | 0.5557 | 55.57% |
| CYP2C8 inhibition | - | 0.5950 | 59.50% |
| CYP inhibitory promiscuity | - | 0.9383 | 93.83% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5154 | 51.54% |
| Eye corrosion | - | 0.9809 | 98.09% |
| Eye irritation | - | 0.8708 | 87.08% |
| Skin irritation | + | 0.5786 | 57.86% |
| Skin corrosion | - | 0.7688 | 76.88% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6381 | 63.81% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5699 | 56.99% |
| skin sensitisation | - | 0.7174 | 71.74% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.5538 | 55.38% |
| Acute Oral Toxicity (c) | III | 0.4884 | 48.84% |
| Estrogen receptor binding | + | 0.7623 | 76.23% |
| Androgen receptor binding | + | 0.6803 | 68.03% |
| Thyroid receptor binding | + | 0.5402 | 54.02% |
| Glucocorticoid receptor binding | + | 0.7592 | 75.92% |
| Aromatase binding | + | 0.6060 | 60.60% |
| PPAR gamma | + | 0.7375 | 73.75% |
| Honey bee toxicity | - | 0.7382 | 73.82% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9691 | 96.91% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.05% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.04% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.36% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.67% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.59% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.53% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.66% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.59% | 92.94% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.69% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.59% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.40% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.26% | 91.19% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.03% | 92.50% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.97% | 93.04% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.05% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.71% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163039992 |
| LOTUS | LTS0262655 |
| wikiData | Q104937716 |