5-(1H-indol-2-ylmethyl)-1,4a-dimethyl-6-methylidene-1-(4-methylpent-3-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
| Internal ID | 1897c0ac-527c-4ca0-b764-13bc49d9c20e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 5-(1H-indol-2-ylmethyl)-1,4a-dimethyl-6-methylidene-1-(4-methylpent-3-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol |
| SMILES (Canonical) | CC(=CCCC1(C2CCC(=C)C(C2(CCC1O)C)CC3=CC4=CC=CC=C4N3)C)C |
| SMILES (Isomeric) | CC(=CCCC1(C2CCC(=C)C(C2(CCC1O)C)CC3=CC4=CC=CC=C4N3)C)C |
| InChI | InChI=1S/C28H39NO/c1-19(2)9-8-15-28(5)25-13-12-20(3)23(27(25,4)16-14-26(28)30)18-22-17-21-10-6-7-11-24(21)29-22/h6-7,9-11,17,23,25-26,29-30H,3,8,12-16,18H2,1-2,4-5H3 |
| InChI Key | QZAFQNYKKMCQDD-UHFFFAOYSA-N |
| Popularity | 0 references 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 | 7.20 |
| Atomic LogP (AlogP) | 7.21 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.5387 | 53.87% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.3385 | 33.85% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8898 | 88.98% |
| OATP1B3 inhibitior | + | 0.9123 | 91.23% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.9938 | 99.38% |
| P-glycoprotein inhibitior | + | 0.7532 | 75.32% |
| P-glycoprotein substrate | - | 0.6652 | 66.52% |
| CYP3A4 substrate | + | 0.6845 | 68.45% |
| CYP2C9 substrate | - | 0.6408 | 64.08% |
| CYP2D6 substrate | + | 0.3635 | 36.35% |
| CYP3A4 inhibition | + | 0.6973 | 69.73% |
| CYP2C9 inhibition | - | 0.6837 | 68.37% |
| CYP2C19 inhibition | + | 0.5876 | 58.76% |
| CYP2D6 inhibition | - | 0.7845 | 78.45% |
| CYP1A2 inhibition | + | 0.5403 | 54.03% |
| CYP2C8 inhibition | + | 0.6702 | 67.02% |
| CYP inhibitory promiscuity | + | 0.8497 | 84.97% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6019 | 60.19% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.9281 | 92.81% |
| Skin irritation | - | 0.7034 | 70.34% |
| Skin corrosion | - | 0.8959 | 89.59% |
| Ames mutagenesis | - | 0.5919 | 59.19% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9409 | 94.09% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.6226 | 62.26% |
| skin sensitisation | - | 0.7417 | 74.17% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.6455 | 64.55% |
| Acute Oral Toxicity (c) | III | 0.6431 | 64.31% |
| Estrogen receptor binding | + | 0.7600 | 76.00% |
| Androgen receptor binding | + | 0.7023 | 70.23% |
| Thyroid receptor binding | + | 0.7267 | 72.67% |
| Glucocorticoid receptor binding | + | 0.7512 | 75.12% |
| Aromatase binding | + | 0.7089 | 70.89% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.8587 | 85.87% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9892 | 98.92% |
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 | 97.89% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.71% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.01% | 82.69% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.94% | 94.75% |
| CHEMBL240 | Q12809 | HERG | 89.32% | 89.76% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.62% | 95.56% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 88.51% | 85.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.36% | 98.95% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 88.30% | 91.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.40% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.34% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.05% | 95.93% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.87% | 94.62% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 85.85% | 97.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.61% | 92.62% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.67% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.86% | 86.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.61% | 93.03% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 80.68% | 88.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.38% | 90.17% |
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 | 72630437 |
| LOTUS | LTS0194854 |
| wikiData | Q105231384 |