2-[2-(7-hydroxy-4a-methyl-4-oxo-5,6,7,8-tetrahydro-1aH-naphtho[1,8a-b]oxiren-3-yl)-1-methyl-5-(6-methylheptan-2-yl)cyclopentyl]acetaldehyde
| Internal ID | abbcd709-aca9-4de1-acf8-d6d4e872f95a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 2-[2-(7-hydroxy-4a-methyl-4-oxo-5,6,7,8-tetrahydro-1aH-naphtho[1,8a-b]oxiren-3-yl)-1-methyl-5-(6-methylheptan-2-yl)cyclopentyl]acetaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H42O4/c1-17(2)7-6-8-18(3)21-9-10-22(25(21,4)13-14-28)20-15-23-27(31-23)16-19(29)11-12-26(27,5)24(20)30/h14-15,17-19,21-23,29H,6-13,16H2,1-5H3 |
| InChI Key | HWTUUAJZGNFIHU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H42O4 |
| Molecular Weight | 430.60 g/mol |
| Exact Mass | 430.30830982 g/mol |
| Topological Polar Surface Area (TPSA) | 66.90 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 5.27 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 2-[2-(7-hydroxy-4a-methyl-4-oxo-5,6,7,8-tetrahydro-1aH-naphtho[1,8a-b]oxiren-3-yl)-1-methyl-5-(6-methylheptan-2-yl)cyclopentyl]acetaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/0589cf10-8629-11ee-833c-237437b2f11f.jpg "2D Structure of 2-[2-(7-hydroxy-4a-methyl-4-oxo-5,6,7,8-tetrahydro-1aH-naphtho[1,8a-b]oxiren-3-yl)-1-methyl-5-(6-methylheptan-2-yl)cyclopentyl]acetaldehyde")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9955 | 99.55% |
| Caco-2 | + | 0.6424 | 64.24% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7221 | 72.21% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8615 | 86.15% |
| OATP1B3 inhibitior | + | 0.9422 | 94.22% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.8460 | 84.60% |
| P-glycoprotein inhibitior | - | 0.4290 | 42.90% |
| P-glycoprotein substrate | + | 0.6476 | 64.76% |
| CYP3A4 substrate | + | 0.6906 | 69.06% |
| CYP2C9 substrate | - | 0.7913 | 79.13% |
| CYP2D6 substrate | - | 0.8586 | 85.86% |
| CYP3A4 inhibition | - | 0.6520 | 65.20% |
| CYP2C9 inhibition | - | 0.7151 | 71.51% |
| CYP2C19 inhibition | - | 0.8414 | 84.14% |
| CYP2D6 inhibition | - | 0.9588 | 95.88% |
| CYP1A2 inhibition | - | 0.8452 | 84.52% |
| CYP2C8 inhibition | - | 0.5716 | 57.16% |
| CYP inhibitory promiscuity | - | 0.8895 | 88.95% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6473 | 64.73% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.9618 | 96.18% |
| Skin irritation | - | 0.5623 | 56.23% |
| Skin corrosion | - | 0.9287 | 92.87% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7488 | 74.88% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.6170 | 61.70% |
| skin sensitisation | - | 0.7346 | 73.46% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.5659 | 56.59% |
| Acute Oral Toxicity (c) | I | 0.4456 | 44.56% |
| Estrogen receptor binding | + | 0.7994 | 79.94% |
| Androgen receptor binding | + | 0.7216 | 72.16% |
| Thyroid receptor binding | + | 0.6625 | 66.25% |
| Glucocorticoid receptor binding | + | 0.8613 | 86.13% |
| Aromatase binding | + | 0.6278 | 62.78% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.7674 | 76.74% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9916 | 99.16% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.50% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.19% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.24% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.41% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.14% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.91% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.44% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.06% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.05% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.20% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.06% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.85% | 94.75% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.71% | 97.14% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.52% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.86% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.47% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.04% | 95.89% |
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 | 162937100 |
| LOTUS | LTS0211694 |
| wikiData | Q105034827 |