[(3aS,4S,6E,8S,10E,12S,14E,15aS)-12-acetyloxy-4-hydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-8-yl] acetate
| Internal ID | cc1167bc-a863-4c34-acec-986999c3c1d6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones > Cembranolides |
| IUPAC Name | [(3aS,4S,6E,8S,10E,12S,14E,15aS)-12-acetyloxy-4-hydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-8-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H32O7/c1-13-7-19(29-17(5)25)9-14(2)11-21(27)23-16(4)24(28)31-22(23)12-15(3)10-20(8-13)30-18(6)26/h8-9,12,19-23,27H,4,7,10-11H2,1-3,5-6H3/b13-8+,14-9+,15-12+/t19-,20+,21-,22-,23-/m0/s1 |
| InChI Key | BAJGBIKEZONCQN-GIWDQKCZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H32O7 |
| Molecular Weight | 432.50 g/mol |
| Exact Mass | 432.21480336 g/mol |
| Topological Polar Surface Area (TPSA) | 99.10 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 3.33 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(3aS,4S,6E,8S,10E,12S,14E,15aS)-12-acetyloxy-4-hydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-8-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/7d364160-8204-11ee-97a1-cd9e6004e12e.jpg "2D Structure of [(3aS,4S,6E,8S,10E,12S,14E,15aS)-12-acetyloxy-4-hydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-8-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9868 | 98.68% |
| Caco-2 | - | 0.6266 | 62.66% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5404 | 54.04% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9024 | 90.24% |
| OATP1B3 inhibitior | + | 0.8889 | 88.89% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.4836 | 48.36% |
| P-glycoprotein inhibitior | + | 0.6261 | 62.61% |
| P-glycoprotein substrate | - | 0.8461 | 84.61% |
| CYP3A4 substrate | + | 0.5699 | 56.99% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8823 | 88.23% |
| CYP3A4 inhibition | - | 0.7371 | 73.71% |
| CYP2C9 inhibition | - | 0.9017 | 90.17% |
| CYP2C19 inhibition | - | 0.8705 | 87.05% |
| CYP2D6 inhibition | - | 0.9616 | 96.16% |
| CYP1A2 inhibition | - | 0.7098 | 70.98% |
| CYP2C8 inhibition | - | 0.8909 | 89.09% |
| CYP inhibitory promiscuity | - | 0.9463 | 94.63% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5377 | 53.77% |
| Eye corrosion | - | 0.9545 | 95.45% |
| Eye irritation | - | 0.8918 | 89.18% |
| Skin irritation | - | 0.6128 | 61.28% |
| Skin corrosion | - | 0.9396 | 93.96% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5837 | 58.37% |
| Micronuclear | - | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.5965 | 59.65% |
| skin sensitisation | - | 0.6896 | 68.96% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.7230 | 72.30% |
| Acute Oral Toxicity (c) | II | 0.3676 | 36.76% |
| Estrogen receptor binding | + | 0.6026 | 60.26% |
| Androgen receptor binding | - | 0.5119 | 51.19% |
| Thyroid receptor binding | + | 0.5460 | 54.60% |
| Glucocorticoid receptor binding | + | 0.7757 | 77.57% |
| Aromatase binding | + | 0.5266 | 52.66% |
| PPAR gamma | + | 0.5946 | 59.46% |
| Honey bee toxicity | - | 0.7545 | 75.45% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9646 | 96.46% |
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 | 92.97% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.15% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.74% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.92% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.57% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.68% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.48% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.24% | 83.82% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.45% | 93.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.77% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.73% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.65% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.09% | 94.00% |
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. |
| PubChem | 10526726 |
| LOTUS | LTS0252250 |
| wikiData | Q104922242 |