(3E,7Z,11E,14S)-17,19-dihydroxy-4,8,12-trimethyl-14-(2-methylprop-1-enyl)bicyclo[13.2.2]nonadeca-1(17),3,7,11,15(19)-pentaene-16,18-dione
| Internal ID | 96b5ef0e-0bcb-4710-8e81-1f1a96cbbb12 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (3E,7Z,11E,14S)-17,19-dihydroxy-4,8,12-trimethyl-14-(2-methylprop-1-enyl)bicyclo[13.2.2]nonadeca-1(17),3,7,11,15(19)-pentaene-16,18-dione |
| SMILES (Canonical) | CC1=CCCC(=CCC2=C(C(=O)C(=C(C2=O)O)C(CC(=CCC1)C)C=C(C)C)O)C |
| SMILES (Isomeric) | C/C/1=C/CC/C(=C/CC2=C(C(=O)C(=C(C2=O)O)[C@@H](C/C(=C/CC1)/C)C=C(C)C)O)/C |
| InChI | InChI=1S/C26H34O4/c1-16(2)14-20-15-19(5)11-7-9-17(3)8-6-10-18(4)12-13-21-23(27)25(29)22(20)26(30)24(21)28/h8,11-12,14,20,27,30H,6-7,9-10,13,15H2,1-5H3/b17-8-,18-12+,19-11+/t20-/m1/s1 |
| InChI Key | KKLNZLFIECUADF-ICBUQJMXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H34O4 |
| Molecular Weight | 410.50 g/mol |
| Exact Mass | 410.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 6.54 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (3E,7Z,11E,14S)-17,19-dihydroxy-4,8,12-trimethyl-14-(2-methylprop-1-enyl)bicyclo[13.2.2]nonadeca-1(17),3,7,11,15(19)-pentaene-16,18-dione](https://plantaedb.com/storage/docs/compounds/2023/11/50cdba20-863e-11ee-bf4c-ffdd7e2d60ce.jpg "2D Structure of (3E,7Z,11E,14S)-17,19-dihydroxy-4,8,12-trimethyl-14-(2-methylprop-1-enyl)bicyclo[13.2.2]nonadeca-1(17),3,7,11,15(19)-pentaene-16,18-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9819 | 98.19% |
| Caco-2 | + | 0.5066 | 50.66% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8672 | 86.72% |
| OATP2B1 inhibitior | - | 0.5746 | 57.46% |
| OATP1B1 inhibitior | + | 0.9456 | 94.56% |
| OATP1B3 inhibitior | + | 0.8629 | 86.29% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.5814 | 58.14% |
| BSEP inhibitior | + | 0.9633 | 96.33% |
| P-glycoprotein inhibitior | + | 0.5977 | 59.77% |
| P-glycoprotein substrate | - | 0.8303 | 83.03% |
| CYP3A4 substrate | + | 0.5646 | 56.46% |
| CYP2C9 substrate | - | 0.7931 | 79.31% |
| CYP2D6 substrate | - | 0.8725 | 87.25% |
| CYP3A4 inhibition | - | 0.7761 | 77.61% |
| CYP2C9 inhibition | - | 0.7312 | 73.12% |
| CYP2C19 inhibition | - | 0.8146 | 81.46% |
| CYP2D6 inhibition | - | 0.7892 | 78.92% |
| CYP1A2 inhibition | - | 0.7356 | 73.56% |
| CYP2C8 inhibition | - | 0.8390 | 83.90% |
| CYP inhibitory promiscuity | - | 0.9389 | 93.89% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9123 | 91.23% |
| Carcinogenicity (trinary) | Non-required | 0.6497 | 64.97% |
| Eye corrosion | - | 0.9777 | 97.77% |
| Eye irritation | - | 0.8346 | 83.46% |
| Skin irritation | - | 0.5129 | 51.29% |
| Skin corrosion | - | 0.9477 | 94.77% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5094 | 50.94% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.6658 | 66.58% |
| skin sensitisation | - | 0.5669 | 56.69% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.7194 | 71.94% |
| Acute Oral Toxicity (c) | III | 0.4780 | 47.80% |
| Estrogen receptor binding | + | 0.6957 | 69.57% |
| Androgen receptor binding | + | 0.6113 | 61.13% |
| Thyroid receptor binding | - | 0.5986 | 59.86% |
| Glucocorticoid receptor binding | + | 0.7637 | 76.37% |
| Aromatase binding | + | 0.5250 | 52.50% |
| PPAR gamma | + | 0.8365 | 83.65% |
| Honey bee toxicity | - | 0.7100 | 71.00% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9960 | 99.60% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.16% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.43% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.32% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.20% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.59% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.88% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.11% | 94.73% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.99% | 91.19% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.64% | 93.40% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.47% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.64% | 89.00% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 80.96% | 91.38% |
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 | 162886682 |
| LOTUS | LTS0236631 |
| wikiData | Q105142249 |