1,16,20-Trimethyl-16-(4-methylpent-3-enyl)-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraen-17-ol
| Internal ID | 1a7d83de-d173-4f0f-b4b4-59d438d0aa6e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 1,16,20-trimethyl-16-(4-methylpent-3-enyl)-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraen-17-ol |
| SMILES (Canonical) | CC(=CCCC1(C2CCC3CC4=C(C3(C2(CCC1O)C)C)NC5=CC=CC=C45)C)C |
| SMILES (Isomeric) | CC(=CCCC1(C2CCC3CC4=C(C3(C2(CCC1O)C)C)NC5=CC=CC=C45)C)C |
| InChI | InChI=1S/C28H39NO/c1-18(2)9-8-15-26(3)23-13-12-19-17-21-20-10-6-7-11-22(20)29-25(21)28(19,5)27(23,4)16-14-24(26)30/h6-7,9-11,19,23-24,29-30H,8,12-17H2,1-5H3 |
| InChI Key | XOLHQUYGSUGTQA-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C28H39NO |
| Molecular Weight | 405.60 g/mol |
| Exact Mass | 405.303164868 g/mol |
| Topological Polar Surface Area (TPSA) | 36.00 Ų |
| XlogP | 7.60 |
| Atomic LogP (AlogP) | 6.92 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 1,16,20-Trimethyl-16-(4-methylpent-3-enyl)-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraen-17-ol](https://plantaedb.com/storage/docs/compounds/2023/11/f5172c70-8591-11ee-86e2-8b92a524769d.jpg "2D Structure of 1,16,20-Trimethyl-16-(4-methylpent-3-enyl)-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraen-17-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6140 | 61.40% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.4172 | 41.72% |
| OATP2B1 inhibitior | - | 0.8622 | 86.22% |
| OATP1B1 inhibitior | + | 0.8370 | 83.70% |
| OATP1B3 inhibitior | + | 0.9401 | 94.01% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9839 | 98.39% |
| P-glycoprotein inhibitior | + | 0.6665 | 66.65% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6705 | 67.05% |
| CYP2C9 substrate | - | 0.6408 | 64.08% |
| CYP2D6 substrate | + | 0.3635 | 36.35% |
| CYP3A4 inhibition | + | 0.7645 | 76.45% |
| CYP2C9 inhibition | - | 0.6760 | 67.60% |
| CYP2C19 inhibition | + | 0.6306 | 63.06% |
| CYP2D6 inhibition | - | 0.8135 | 81.35% |
| CYP1A2 inhibition | + | 0.7663 | 76.63% |
| CYP2C8 inhibition | + | 0.6272 | 62.72% |
| CYP inhibitory promiscuity | + | 0.9093 | 90.93% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.5784 | 57.84% |
| Eye corrosion | - | 0.9924 | 99.24% |
| Eye irritation | - | 0.9420 | 94.20% |
| Skin irritation | - | 0.7240 | 72.40% |
| Skin corrosion | - | 0.9181 | 91.81% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8056 | 80.56% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.6750 | 67.50% |
| skin sensitisation | - | 0.7382 | 73.82% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.6887 | 68.87% |
| Acute Oral Toxicity (c) | III | 0.6429 | 64.29% |
| Estrogen receptor binding | + | 0.8829 | 88.29% |
| Androgen receptor binding | + | 0.6526 | 65.26% |
| Thyroid receptor binding | + | 0.7552 | 75.52% |
| Glucocorticoid receptor binding | + | 0.7660 | 76.60% |
| Aromatase binding | + | 0.7958 | 79.58% |
| PPAR gamma | + | 0.5855 | 58.55% |
| Honey bee toxicity | - | 0.8239 | 82.39% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9874 | 98.74% |
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 | 98.98% | 91.11% |
| CHEMBL240 | Q12809 | HERG | 96.81% | 89.76% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.53% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.14% | 95.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 93.89% | 94.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.04% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.55% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.22% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.48% | 97.09% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 90.23% | 95.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.97% | 90.17% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 88.39% | 88.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.35% | 95.89% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 85.45% | 94.23% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 85.37% | 97.50% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 84.44% | 95.00% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 83.92% | 96.39% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.89% | 93.99% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.49% | 98.59% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.05% | 92.62% |
| CHEMBL233 | P35372 | Mu opioid receptor | 81.55% | 97.93% |
| CHEMBL5028 | O14672 | ADAM10 | 81.21% | 97.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.12% | 100.00% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 80.68% | 85.49% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.17% | 91.71% |
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 | 14166135 |
| LOTUS | LTS0138856 |
| wikiData | Q105337797 |