3,9,14-Trihydroxy-14-(methoxymethyl)-4,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one
| Internal ID | fedb62d9-b0ef-414b-9d9d-828eaa1d96af |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Fusicoccane diterpenoids |
| IUPAC Name | 3,9,14-trihydroxy-14-(methoxymethyl)-4,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H32O5/c1-11(2)18-15-8-17(22)12(3)14-6-7-20(24,10-26-5)16(14)9-21(15,25)13(4)19(18)23/h9,11-14,17,22,24-25H,6-8,10H2,1-5H3 |
| InChI Key | CZLKIWRMFVENLG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H32O5 |
| Molecular Weight | 364.50 g/mol |
| Exact Mass | 364.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 2.00 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 3,9,14-Trihydroxy-14-(methoxymethyl)-4,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/54c53930-8526-11ee-9d72-9f0d8d77c1e7.jpg "2D Structure of 3,9,14-Trihydroxy-14-(methoxymethyl)-4,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9931 | 99.31% |
| Caco-2 | + | 0.7140 | 71.40% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8065 | 80.65% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8783 | 87.83% |
| OATP1B3 inhibitior | + | 0.9431 | 94.31% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6426 | 64.26% |
| BSEP inhibitior | - | 0.7274 | 72.74% |
| P-glycoprotein inhibitior | - | 0.8485 | 84.85% |
| P-glycoprotein substrate | - | 0.5887 | 58.87% |
| CYP3A4 substrate | + | 0.6472 | 64.72% |
| CYP2C9 substrate | - | 0.8060 | 80.60% |
| CYP2D6 substrate | - | 0.8729 | 87.29% |
| CYP3A4 inhibition | - | 0.8216 | 82.16% |
| CYP2C9 inhibition | - | 0.6642 | 66.42% |
| CYP2C19 inhibition | - | 0.8030 | 80.30% |
| CYP2D6 inhibition | - | 0.9426 | 94.26% |
| CYP1A2 inhibition | - | 0.7671 | 76.71% |
| CYP2C8 inhibition | - | 0.8219 | 82.19% |
| CYP inhibitory promiscuity | - | 0.9578 | 95.78% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6482 | 64.82% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | - | 0.9200 | 92.00% |
| Skin irritation | - | 0.5652 | 56.52% |
| Skin corrosion | - | 0.9579 | 95.79% |
| Ames mutagenesis | - | 0.7124 | 71.24% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5076 | 50.76% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.5916 | 59.16% |
| skin sensitisation | - | 0.8210 | 82.10% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.4860 | 48.60% |
| Acute Oral Toxicity (c) | III | 0.4602 | 46.02% |
| Estrogen receptor binding | + | 0.6252 | 62.52% |
| Androgen receptor binding | + | 0.6265 | 62.65% |
| Thyroid receptor binding | + | 0.7389 | 73.89% |
| Glucocorticoid receptor binding | + | 0.7945 | 79.45% |
| Aromatase binding | + | 0.5772 | 57.72% |
| PPAR gamma | - | 0.5793 | 57.93% |
| Honey bee toxicity | - | 0.8110 | 81.10% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9179 | 91.79% |
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 | 97.64% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.91% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.04% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.54% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.66% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.14% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.24% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.22% | 82.69% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 85.38% | 97.05% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.16% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.99% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.92% | 90.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.74% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.69% | 97.14% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.13% | 96.77% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.67% | 94.75% |
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 | 163031042 |
| LOTUS | LTS0183257 |
| wikiData | Q103818204 |