7,10,14-Trimethyl-18-methylidene-4-propan-2-ylpentacyclo[11.4.1.01,9.03,7.013,17]octadecan-5-ol
| Internal ID | 85347b57-7068-4d44-9260-86ffe469b08e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Dolabellane and neodolabellane diterpenoids |
| IUPAC Name | 7,10,14-trimethyl-18-methylidene-4-propan-2-ylpentacyclo[11.4.1.01,9.03,7.013,17]octadecan-5-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H40O/c1-14(2)22-19-12-25-17(5)24(16(4)7-8-21(24)25)10-9-15(3)18(25)11-23(19,6)13-20(22)26/h14-16,18-22,26H,5,7-13H2,1-4,6H3 |
| InChI Key | XFSYVFXZAWBIIL-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C25H40O |
| Molecular Weight | 356.60 g/mol |
| Exact Mass | 356.307915895 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 7.30 |
| Atomic LogP (AlogP) | 6.07 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 7,10,14-Trimethyl-18-methylidene-4-propan-2-ylpentacyclo[11.4.1.01,9.03,7.013,17]octadecan-5-ol](https://plantaedb.com/storage/docs/compounds/2023/11/71014-trimethyl-18-methylidene-4-propan-2-ylpentacyclo114101903701317octadecan-5-ol.jpg "2D Structure of 7,10,14-Trimethyl-18-methylidene-4-propan-2-ylpentacyclo[11.4.1.01,9.03,7.013,17]octadecan-5-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9934 | 99.34% |
| Caco-2 | + | 0.5910 | 59.10% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.6899 | 68.99% |
| OATP2B1 inhibitior | - | 0.8590 | 85.90% |
| OATP1B1 inhibitior | + | 0.9275 | 92.75% |
| OATP1B3 inhibitior | - | 0.2245 | 22.45% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.7450 | 74.50% |
| P-glycoprotein inhibitior | - | 0.7806 | 78.06% |
| P-glycoprotein substrate | - | 0.6468 | 64.68% |
| CYP3A4 substrate | + | 0.6211 | 62.11% |
| CYP2C9 substrate | - | 0.6284 | 62.84% |
| CYP2D6 substrate | - | 0.6829 | 68.29% |
| CYP3A4 inhibition | - | 0.8601 | 86.01% |
| CYP2C9 inhibition | - | 0.7445 | 74.45% |
| CYP2C19 inhibition | - | 0.7473 | 74.73% |
| CYP2D6 inhibition | - | 0.9402 | 94.02% |
| CYP1A2 inhibition | - | 0.6841 | 68.41% |
| CYP2C8 inhibition | - | 0.8597 | 85.97% |
| CYP inhibitory promiscuity | - | 0.8359 | 83.59% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5815 | 58.15% |
| Eye corrosion | - | 0.9774 | 97.74% |
| Eye irritation | - | 0.8836 | 88.36% |
| Skin irritation | + | 0.7192 | 71.92% |
| Skin corrosion | - | 0.9398 | 93.98% |
| Ames mutagenesis | - | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4889 | 48.89% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | + | 0.5793 | 57.93% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.7802 | 78.02% |
| Acute Oral Toxicity (c) | III | 0.7932 | 79.32% |
| Estrogen receptor binding | + | 0.7779 | 77.79% |
| Androgen receptor binding | + | 0.6591 | 65.91% |
| Thyroid receptor binding | + | 0.7429 | 74.29% |
| Glucocorticoid receptor binding | + | 0.7464 | 74.64% |
| Aromatase binding | + | 0.6856 | 68.56% |
| PPAR gamma | - | 0.7032 | 70.32% |
| Honey bee toxicity | - | 0.7993 | 79.93% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9863 | 98.63% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.71% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.44% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.08% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.82% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.24% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.28% | 96.61% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 87.82% | 92.86% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.85% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.88% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.86% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.74% | 94.75% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.05% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.81% | 97.14% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 82.33% | 95.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.97% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.93% | 93.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.66% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.64% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.59% | 96.77% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14489109 |
| LOTUS | LTS0158192 |
| wikiData | Q105327276 |