6-(5,6-Dimethylhept-3-en-2-yl)-3a-hydroxy-3-(2-hydroxyethyl)-5a-methyl-4,5,6,7,8,8a-hexahydrocyclopenta[e]indol-2-one
| Internal ID | 2d645b5a-55c2-47fe-b1e3-58ee8946e971 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 6-(5,6-dimethylhept-3-en-2-yl)-3a-hydroxy-3-(2-hydroxyethyl)-5a-methyl-4,5,6,7,8,8a-hexahydrocyclopenta[e]indol-2-one |
| SMILES (Canonical) | CC(C)C(C)C=CC(C)C1CCC2C1(CCC3(C2=CC(=O)N3CCO)O)C |
| SMILES (Isomeric) | CC(C)C(C)C=CC(C)C1CCC2C1(CCC3(C2=CC(=O)N3CCO)O)C |
| InChI | InChI=1S/C23H37NO3/c1-15(2)16(3)6-7-17(4)18-8-9-19-20-14-21(26)24(12-13-25)23(20,27)11-10-22(18,19)5/h6-7,14-19,25,27H,8-13H2,1-5H3 |
| InChI Key | PBLOCDCERMQMPR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H37NO3 |
| Molecular Weight | 375.50 g/mol |
| Exact Mass | 375.27734404 g/mol |
| Topological Polar Surface Area (TPSA) | 60.80 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.75 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 6-(5,6-Dimethylhept-3-en-2-yl)-3a-hydroxy-3-(2-hydroxyethyl)-5a-methyl-4,5,6,7,8,8a-hexahydrocyclopenta[e]indol-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/41eee6b0-8666-11ee-88ba-e9d270432629.jpg "2D Structure of 6-(5,6-Dimethylhept-3-en-2-yl)-3a-hydroxy-3-(2-hydroxyethyl)-5a-methyl-4,5,6,7,8,8a-hexahydrocyclopenta[e]indol-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9900 | 99.00% |
| Caco-2 | + | 0.6298 | 62.98% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6950 | 69.50% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8019 | 80.19% |
| OATP1B3 inhibitior | + | 0.9469 | 94.69% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6853 | 68.53% |
| BSEP inhibitior | + | 0.7889 | 78.89% |
| P-glycoprotein inhibitior | - | 0.6248 | 62.48% |
| P-glycoprotein substrate | - | 0.6030 | 60.30% |
| CYP3A4 substrate | + | 0.6468 | 64.68% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8968 | 89.68% |
| CYP3A4 inhibition | - | 0.8676 | 86.76% |
| CYP2C9 inhibition | - | 0.8784 | 87.84% |
| CYP2C19 inhibition | - | 0.8674 | 86.74% |
| CYP2D6 inhibition | - | 0.8772 | 87.72% |
| CYP1A2 inhibition | - | 0.8904 | 89.04% |
| CYP2C8 inhibition | - | 0.8847 | 88.47% |
| CYP inhibitory promiscuity | - | 0.7552 | 75.52% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.4632 | 46.32% |
| Eye corrosion | - | 0.9862 | 98.62% |
| Eye irritation | - | 0.9778 | 97.78% |
| Skin irritation | - | 0.7346 | 73.46% |
| Skin corrosion | - | 0.8749 | 87.49% |
| Ames mutagenesis | - | 0.7070 | 70.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6661 | 66.61% |
| Micronuclear | - | 0.5500 | 55.00% |
| Hepatotoxicity | - | 0.5417 | 54.17% |
| skin sensitisation | - | 0.8531 | 85.31% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.7521 | 75.21% |
| Acute Oral Toxicity (c) | III | 0.6435 | 64.35% |
| Estrogen receptor binding | + | 0.8260 | 82.60% |
| Androgen receptor binding | + | 0.6841 | 68.41% |
| Thyroid receptor binding | + | 0.7458 | 74.58% |
| Glucocorticoid receptor binding | + | 0.7166 | 71.66% |
| Aromatase binding | - | 0.5621 | 56.21% |
| PPAR gamma | - | 0.5054 | 50.54% |
| Honey bee toxicity | - | 0.8605 | 86.05% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.7483 | 74.83% |
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 | 98.18% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.34% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.23% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.48% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 95.03% | 82.69% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.24% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.09% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.15% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.95% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.47% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.22% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.78% | 94.75% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.12% | 91.07% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.15% | 93.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.09% | 90.08% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 81.32% | 96.31% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.29% | 92.86% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.16% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.86% | 86.33% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 80.86% | 94.66% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.18% | 91.49% |
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 | 162834405 |
| LOTUS | LTS0091587 |
| wikiData | Q104194210 |