7-hydroxy-3-[2-(2-hydroxyethyl)-2-methyl-3-(5-methylhex-3-en-2-yl)cyclopentyl]-4a-methyl-5,6,7,8-tetrahydro-1aH-naphtho[4,4a-b]oxiren-4-one
| Internal ID | 1a3b10b4-24f2-48dd-83e0-ec018443ca14 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids |
| IUPAC Name | 7-hydroxy-3-[2-(2-hydroxyethyl)-2-methyl-3-(5-methylhex-3-en-2-yl)cyclopentyl]-4a-methyl-5,6,7,8-tetrahydro-1aH-naphtho[4,4a-b]oxiren-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H40O4/c1-16(2)6-7-17(3)20-8-9-21(24(20,4)12-13-27)19-14-22-26(30-22)15-18(28)10-11-25(26,5)23(19)29/h6-7,14,16-18,20-22,27-28H,8-13,15H2,1-5H3 |
| InChI Key | ZKMLHGBCVKDJBY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H40O4 |
| Molecular Weight | 416.60 g/mol |
| Exact Mass | 416.29265975 g/mol |
| Topological Polar Surface Area (TPSA) | 70.10 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.45 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 7-hydroxy-3-[2-(2-hydroxyethyl)-2-methyl-3-(5-methylhex-3-en-2-yl)cyclopentyl]-4a-methyl-5,6,7,8-tetrahydro-1aH-naphtho[4,4a-b]oxiren-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/ef5d3720-868e-11ee-b2b4-3d9f8e3831d2.jpg "2D Structure of 7-hydroxy-3-[2-(2-hydroxyethyl)-2-methyl-3-(5-methylhex-3-en-2-yl)cyclopentyl]-4a-methyl-5,6,7,8-tetrahydro-1aH-naphtho[4,4a-b]oxiren-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9948 | 99.48% |
| Caco-2 | + | 0.6050 | 60.50% |
| Blood Brain Barrier | + | 0.6385 | 63.85% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7292 | 72.92% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8185 | 81.85% |
| OATP1B3 inhibitior | + | 0.9595 | 95.95% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7360 | 73.60% |
| BSEP inhibitior | + | 0.7241 | 72.41% |
| P-glycoprotein inhibitior | - | 0.5619 | 56.19% |
| P-glycoprotein substrate | - | 0.5735 | 57.35% |
| CYP3A4 substrate | + | 0.6637 | 66.37% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8538 | 85.38% |
| CYP3A4 inhibition | - | 0.7060 | 70.60% |
| CYP2C9 inhibition | - | 0.7032 | 70.32% |
| CYP2C19 inhibition | - | 0.8715 | 87.15% |
| CYP2D6 inhibition | - | 0.9401 | 94.01% |
| CYP1A2 inhibition | - | 0.8205 | 82.05% |
| CYP2C8 inhibition | - | 0.6026 | 60.26% |
| CYP inhibitory promiscuity | - | 0.8390 | 83.90% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6380 | 63.80% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.9641 | 96.41% |
| Skin irritation | - | 0.6443 | 64.43% |
| Skin corrosion | - | 0.9466 | 94.66% |
| Ames mutagenesis | - | 0.6570 | 65.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5186 | 51.86% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.5758 | 57.58% |
| skin sensitisation | - | 0.8012 | 80.12% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.5664 | 56.64% |
| Acute Oral Toxicity (c) | I | 0.3876 | 38.76% |
| Estrogen receptor binding | + | 0.7601 | 76.01% |
| Androgen receptor binding | + | 0.7270 | 72.70% |
| Thyroid receptor binding | + | 0.6504 | 65.04% |
| Glucocorticoid receptor binding | + | 0.7943 | 79.43% |
| Aromatase binding | + | 0.5465 | 54.65% |
| PPAR gamma | + | 0.5225 | 52.25% |
| Honey bee toxicity | - | 0.7282 | 72.82% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9754 | 97.54% |
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 | 96.97% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.91% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.96% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.91% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.04% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.04% | 91.07% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.97% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.29% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.37% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.23% | 94.75% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.04% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.76% | 100.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.52% | 96.21% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 83.46% | 80.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.55% | 85.14% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.73% | 92.88% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.47% | 92.62% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.39% | 86.92% |
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 | 85095872 |
| LOTUS | LTS0267165 |
| wikiData | Q105378582 |