CID 11361747
| Internal ID | ae09769d-a55c-468a-bdca-862895ea18a2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (1S,2S,4aR,5S,8aR)-5-(1H-indol-3-ylmethyl)-1,4a-dimethyl-6-methylidene-1-(4-methylpent-3-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| 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)17-21-18-29-24-11-7-6-10-22(21)24/h6-7,9-11,18,23,25-26,29-30H,3,8,12-17H2,1-2,4-5H3/t23-,25+,26-,27+,28-/m0/s1 |
| InChI Key | SYFJYRUTNACAQV-WNUYLXMCSA-N |
| Popularity | 2 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 |
| (1S,2S,4aR,5S,8aR)-5-(1H-indol-3-ylmethyl)-1,4a-dimethyl-6-methylidene-1-(4-methylpent-3-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9972 | 99.72% |
| Caco-2 | + | 0.5489 | 54.89% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.3429 | 34.29% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9000 | 90.00% |
| OATP1B3 inhibitior | + | 0.9094 | 90.94% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9948 | 99.48% |
| P-glycoprotein inhibitior | + | 0.7214 | 72.14% |
| P-glycoprotein substrate | - | 0.5986 | 59.86% |
| CYP3A4 substrate | + | 0.7145 | 71.45% |
| CYP2C9 substrate | - | 0.6408 | 64.08% |
| CYP2D6 substrate | + | 0.3635 | 36.35% |
| CYP3A4 inhibition | + | 0.7630 | 76.30% |
| CYP2C9 inhibition | - | 0.6930 | 69.30% |
| CYP2C19 inhibition | + | 0.6051 | 60.51% |
| CYP2D6 inhibition | - | 0.8251 | 82.51% |
| CYP1A2 inhibition | + | 0.6306 | 63.06% |
| CYP2C8 inhibition | + | 0.5626 | 56.26% |
| CYP inhibitory promiscuity | + | 0.8666 | 86.66% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5867 | 58.67% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.9347 | 93.47% |
| Skin irritation | - | 0.7027 | 70.27% |
| Skin corrosion | - | 0.9064 | 90.64% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9233 | 92.33% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | - | 0.6851 | 68.51% |
| skin sensitisation | - | 0.7252 | 72.52% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.7569 | 75.69% |
| Acute Oral Toxicity (c) | III | 0.6468 | 64.68% |
| Estrogen receptor binding | + | 0.7786 | 77.86% |
| Androgen receptor binding | + | 0.5742 | 57.42% |
| Thyroid receptor binding | + | 0.7243 | 72.43% |
| Glucocorticoid receptor binding | + | 0.6998 | 69.98% |
| Aromatase binding | + | 0.7386 | 73.86% |
| PPAR gamma | - | 0.5372 | 53.72% |
| Honey bee toxicity | - | 0.7979 | 79.79% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9918 | 99.18% |
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 | 99.54% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.79% | 91.49% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 94.56% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.03% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.99% | 94.45% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 92.30% | 88.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 92.27% | 94.62% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.60% | 94.75% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 90.09% | 95.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.52% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.38% | 97.09% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 89.33% | 83.10% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.54% | 98.95% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.02% | 93.99% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.14% | 95.89% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 84.91% | 95.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.42% | 89.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.00% | 90.17% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.90% | 95.71% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.67% | 97.50% |
| CHEMBL5028 | O14672 | ADAM10 | 82.60% | 97.50% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.24% | 98.59% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 82.05% | 95.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 81.04% | 97.64% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 80.69% | 96.25% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 80.13% | 96.39% |
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 | 11361747 |
| LOTUS | LTS0000895 |
| wikiData | Q105263554 |