[(1R,2S,3R,4R)-3-[(1R,2S,3S)-3-acetyloxy-2-methyl-5-oxocyclopentyl]-2-formyl-4-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopentyl] acetate
| Internal ID | f0fbc51a-6dd2-40cd-908b-d560496ad38f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Spatane and 4,10-secospatane diterpenoids |
| IUPAC Name | [(1R,2S,3R,4R)-3-[(1R,2S,3S)-3-acetyloxy-2-methyl-5-oxocyclopentyl]-2-formyl-4-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopentyl] acetate |
| SMILES (Canonical) | CC1C(CC(=O)C1C2C(CC(C2C=O)OC(=O)C)C(=CCC=C(C)C)C)OC(=O)C |
| SMILES (Isomeric) | C[C@@H]1[C@H](CC(=O)[C@@H]1[C@@H]2[C@@H](C[C@H]([C@H]2C=O)OC(=O)C)/C(=C\CC=C(C)C)/C)OC(=O)C |
| InChI | InChI=1S/C24H34O6/c1-13(2)8-7-9-14(3)18-10-22(30-17(6)27)19(12-25)24(18)23-15(4)21(11-20(23)28)29-16(5)26/h8-9,12,15,18-19,21-24H,7,10-11H2,1-6H3/b14-9-/t15-,18+,19-,21+,22-,23-,24-/m1/s1 |
| InChI Key | FKIQYVQHXPZBHS-IJDGTOCUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H34O6 |
| Molecular Weight | 418.50 g/mol |
| Exact Mass | 418.23553880 g/mol |
| Topological Polar Surface Area (TPSA) | 86.70 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.83 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of [(1R,2S,3R,4R)-3-[(1R,2S,3S)-3-acetyloxy-2-methyl-5-oxocyclopentyl]-2-formyl-4-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopentyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/09c48180-85f7-11ee-a949-25cd5a0814ea.jpg "2D Structure of [(1R,2S,3R,4R)-3-[(1R,2S,3S)-3-acetyloxy-2-methyl-5-oxocyclopentyl]-2-formyl-4-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopentyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9928 | 99.28% |
| Caco-2 | + | 0.5120 | 51.20% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8401 | 84.01% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8715 | 87.15% |
| OATP1B3 inhibitior | + | 0.8739 | 87.39% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9600 | 96.00% |
| P-glycoprotein inhibitior | + | 0.8181 | 81.81% |
| P-glycoprotein substrate | - | 0.7145 | 71.45% |
| CYP3A4 substrate | + | 0.6192 | 61.92% |
| CYP2C9 substrate | - | 0.5969 | 59.69% |
| CYP2D6 substrate | - | 0.8689 | 86.89% |
| CYP3A4 inhibition | - | 0.9321 | 93.21% |
| CYP2C9 inhibition | - | 0.7665 | 76.65% |
| CYP2C19 inhibition | - | 0.6612 | 66.12% |
| CYP2D6 inhibition | - | 0.9215 | 92.15% |
| CYP1A2 inhibition | - | 0.8706 | 87.06% |
| CYP2C8 inhibition | - | 0.8134 | 81.34% |
| CYP inhibitory promiscuity | - | 0.7477 | 74.77% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7176 | 71.76% |
| Carcinogenicity (trinary) | Non-required | 0.6523 | 65.23% |
| Eye corrosion | - | 0.9427 | 94.27% |
| Eye irritation | - | 0.9243 | 92.43% |
| Skin irritation | - | 0.7059 | 70.59% |
| Skin corrosion | - | 0.9710 | 97.10% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6439 | 64.39% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.6470 | 64.70% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | - | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.7318 | 73.18% |
| Acute Oral Toxicity (c) | III | 0.6315 | 63.15% |
| Estrogen receptor binding | + | 0.7949 | 79.49% |
| Androgen receptor binding | - | 0.5805 | 58.05% |
| Thyroid receptor binding | - | 0.5650 | 56.50% |
| Glucocorticoid receptor binding | + | 0.8267 | 82.67% |
| Aromatase binding | - | 0.4903 | 49.03% |
| PPAR gamma | + | 0.5543 | 55.43% |
| Honey bee toxicity | - | 0.8062 | 80.62% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5451 | 54.51% |
| Fish aquatic toxicity | + | 0.9872 | 98.72% |
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 | 96.99% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.61% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.85% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.13% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.43% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.55% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.28% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.20% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.69% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.17% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.76% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.65% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.44% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.33% | 97.25% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.48% | 97.05% |
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 | 10788170 |
| LOTUS | LTS0228831 |
| wikiData | Q104996618 |