[(1S,4aR,5S,6R,6aR,11aS,11bS)-5-acetyloxy-1,4a-dihydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-6-yl] acetate
| Internal ID | d6ae7024-23f0-4d67-93f8-7141b35e957e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(1S,4aR,5S,6R,6aR,11aS,11bS)-5-acetyloxy-1,4a-dihydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-6-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1C2C(CC3=C(C2=C)C=CO3)C4(C(CCC(C4(C1OC(=O)C)O)(C)C)O)C |
| SMILES (Isomeric) | CC(=O)O[C@@H]1[C@@H]2[C@H](CC3=C(C2=C)C=CO3)[C@]4([C@H](CCC([C@@]4([C@H]1OC(=O)C)O)(C)C)O)C |
| InChI | InChI=1S/C24H32O7/c1-12-15-8-10-29-17(15)11-16-19(12)20(30-13(2)25)21(31-14(3)26)24(28)22(4,5)9-7-18(27)23(16,24)6/h8,10,16,18-21,27-28H,1,7,9,11H2,2-6H3/t16-,18-,19-,20+,21-,23-,24+/m0/s1 |
| InChI Key | NYVWCBLDDFGOIT-FRZBIBBKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H32O7 |
| Molecular Weight | 432.50 g/mol |
| Exact Mass | 432.21480336 g/mol |
| Topological Polar Surface Area (TPSA) | 106.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.88 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(1S,4aR,5S,6R,6aR,11aS,11bS)-5-acetyloxy-1,4a-dihydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-6-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/b37b8860-8143-11ee-b1ab-89a44c4583eb.jpg "2D Structure of [(1S,4aR,5S,6R,6aR,11aS,11bS)-5-acetyloxy-1,4a-dihydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-6-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9795 | 97.95% |
| Caco-2 | - | 0.5883 | 58.83% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6605 | 66.05% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8801 | 88.01% |
| OATP1B3 inhibitior | - | 0.3385 | 33.85% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6853 | 68.53% |
| BSEP inhibitior | - | 0.5298 | 52.98% |
| P-glycoprotein inhibitior | - | 0.4431 | 44.31% |
| P-glycoprotein substrate | - | 0.5054 | 50.54% |
| CYP3A4 substrate | + | 0.6855 | 68.55% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8531 | 85.31% |
| CYP3A4 inhibition | - | 0.5078 | 50.78% |
| CYP2C9 inhibition | - | 0.5594 | 55.94% |
| CYP2C19 inhibition | - | 0.6523 | 65.23% |
| CYP2D6 inhibition | - | 0.8809 | 88.09% |
| CYP1A2 inhibition | + | 0.5468 | 54.68% |
| CYP2C8 inhibition | - | 0.5664 | 56.64% |
| CYP inhibitory promiscuity | - | 0.7422 | 74.22% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5692 | 56.92% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.9332 | 93.32% |
| Skin irritation | - | 0.5814 | 58.14% |
| Skin corrosion | - | 0.9090 | 90.90% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3983 | 39.83% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.7766 | 77.66% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.5121 | 51.21% |
| Acute Oral Toxicity (c) | I | 0.4263 | 42.63% |
| Estrogen receptor binding | + | 0.6676 | 66.76% |
| Androgen receptor binding | + | 0.6977 | 69.77% |
| Thyroid receptor binding | - | 0.5267 | 52.67% |
| Glucocorticoid receptor binding | + | 0.6859 | 68.59% |
| Aromatase binding | + | 0.6390 | 63.90% |
| PPAR gamma | + | 0.5960 | 59.60% |
| Honey bee toxicity | - | 0.7576 | 75.76% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5050 | 50.50% |
| Fish aquatic toxicity | + | 0.9973 | 99.73% |
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 | 93.89% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.75% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.53% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.64% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.51% | 95.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.29% | 97.79% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.12% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.77% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.72% | 89.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.85% | 90.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.30% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.97% | 97.25% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.87% | 96.38% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.64% | 93.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 101401787 |
| LOTUS | LTS0003105 |
| wikiData | Q105187729 |