[(1S,3S,5R,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-5-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] (E)-3-phenylprop-2-enoate
| Internal ID | a6d17033-1e91-4c31-be35-233f39ee4e71 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | [(1S,3S,5R,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-5-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] (E)-3-phenylprop-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H40O8/c1-7-20(2)15-16-32(6)21(3)17-28(40-29(37)14-13-24-11-9-8-10-12-24)33-26(18-25(36)19-27(32)33)30(38-22(4)34)41-31(33)39-23(5)35/h7-15,18,21,25,27-28,30-31,36H,1,16-17,19H2,2-6H3/b14-13+,20-15+/t21-,25-,27+,28+,30+,31+,32-,33-/m0/s1 |
| InChI Key | YPXOUSATDOVBBH-NPDWUHGGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H40O8 |
| Molecular Weight | 564.70 g/mol |
| Exact Mass | 564.27231823 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 5.28 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of [(1S,3S,5R,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-5-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] (E)-3-phenylprop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/b32526d0-8093-11ee-8e7f-aff77864daf3.jpg "2D Structure of [(1S,3S,5R,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-5-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] (E)-3-phenylprop-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9953 | 99.53% |
| Caco-2 | - | 0.7416 | 74.16% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.5687 | 56.87% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8356 | 83.56% |
| OATP1B3 inhibitior | - | 0.3045 | 30.45% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9749 | 97.49% |
| P-glycoprotein inhibitior | + | 0.8491 | 84.91% |
| P-glycoprotein substrate | + | 0.5543 | 55.43% |
| CYP3A4 substrate | + | 0.6975 | 69.75% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8692 | 86.92% |
| CYP3A4 inhibition | + | 0.7851 | 78.51% |
| CYP2C9 inhibition | - | 0.7875 | 78.75% |
| CYP2C19 inhibition | - | 0.8065 | 80.65% |
| CYP2D6 inhibition | - | 0.9526 | 95.26% |
| CYP1A2 inhibition | - | 0.6418 | 64.18% |
| CYP2C8 inhibition | + | 0.7653 | 76.53% |
| CYP inhibitory promiscuity | - | 0.8025 | 80.25% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5114 | 51.14% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.9176 | 91.76% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9387 | 93.87% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8984 | 89.84% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | - | 0.5570 | 55.70% |
| skin sensitisation | - | 0.7588 | 75.88% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | I | 0.4252 | 42.52% |
| Estrogen receptor binding | + | 0.7957 | 79.57% |
| Androgen receptor binding | + | 0.7189 | 71.89% |
| Thyroid receptor binding | + | 0.6321 | 63.21% |
| Glucocorticoid receptor binding | + | 0.8159 | 81.59% |
| Aromatase binding | + | 0.5969 | 59.69% |
| PPAR gamma | + | 0.7347 | 73.47% |
| Honey bee toxicity | - | 0.7442 | 74.42% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.66% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.02% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.61% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.07% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.13% | 98.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.94% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.43% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.19% | 96.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.38% | 94.62% |
| CHEMBL5028 | O14672 | ADAM10 | 86.12% | 97.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.52% | 94.73% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 85.31% | 94.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.62% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.93% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.83% | 96.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.74% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14527005 |
| LOTUS | LTS0020190 |
| wikiData | Q105352046 |