3-hydroxy-5-[(3R,7S)-3-hydroxy-7-(4-oxocyclohexa-1,5-dien-1-yl)heptadec-1-enyl]-2-methoxycyclohexa-2,4-dien-1-one
| Internal ID | 631bde7d-5755-4c2a-8b37-d07af23992c1 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols |
| IUPAC Name | 3-hydroxy-5-[(3R,7S)-3-hydroxy-7-(4-oxocyclohexa-1,5-dien-1-yl)heptadec-1-enyl]-2-methoxycyclohexa-2,4-dien-1-one |
| SMILES (Canonical) | CCCCCCCCCCC(CCCC(C=CC1=CC(=C(C(=O)C1)OC)O)O)C2=CCC(=O)C=C2 |
| SMILES (Isomeric) | CCCCCCCCCC[C@@H](CCC[C@H](C=CC1=CC(=C(C(=O)C1)OC)O)O)C2=CCC(=O)C=C2 |
| InChI | InChI=1S/C30H44O5/c1-3-4-5-6-7-8-9-10-12-24(25-16-19-27(32)20-17-25)13-11-14-26(31)18-15-23-21-28(33)30(35-2)29(34)22-23/h15-19,21,24,26,31,33H,3-14,20,22H2,1-2H3/t24-,26+/m0/s1 |
| InChI Key | MWDVFLQCDGBWDJ-AZGAKELHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H44O5 |
| Molecular Weight | 484.70 g/mol |
| Exact Mass | 484.31887450 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 7.00 |
| Atomic LogP (AlogP) | 6.99 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 17 |
| There are no found synonyms. |
![2D Structure of 3-hydroxy-5-[(3R,7S)-3-hydroxy-7-(4-oxocyclohexa-1,5-dien-1-yl)heptadec-1-enyl]-2-methoxycyclohexa-2,4-dien-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/73029170-8045-11ee-ae8f-1fe3f26afe92.jpg "2D Structure of 3-hydroxy-5-[(3R,7S)-3-hydroxy-7-(4-oxocyclohexa-1,5-dien-1-yl)heptadec-1-enyl]-2-methoxycyclohexa-2,4-dien-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9844 | 98.44% |
| Caco-2 | - | 0.7034 | 70.34% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8711 | 87.11% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8594 | 85.94% |
| OATP1B3 inhibitior | + | 0.9439 | 94.39% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6366 | 63.66% |
| BSEP inhibitior | + | 0.9570 | 95.70% |
| P-glycoprotein inhibitior | + | 0.7944 | 79.44% |
| P-glycoprotein substrate | + | 0.5096 | 50.96% |
| CYP3A4 substrate | + | 0.6444 | 64.44% |
| CYP2C9 substrate | - | 0.8024 | 80.24% |
| CYP2D6 substrate | - | 0.8710 | 87.10% |
| CYP3A4 inhibition | - | 0.6585 | 65.85% |
| CYP2C9 inhibition | - | 0.8985 | 89.85% |
| CYP2C19 inhibition | - | 0.7532 | 75.32% |
| CYP2D6 inhibition | - | 0.7016 | 70.16% |
| CYP1A2 inhibition | - | 0.8799 | 87.99% |
| CYP2C8 inhibition | + | 0.5264 | 52.64% |
| CYP inhibitory promiscuity | - | 0.8645 | 86.45% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9043 | 90.43% |
| Carcinogenicity (trinary) | Non-required | 0.7194 | 71.94% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.9246 | 92.46% |
| Skin irritation | - | 0.6637 | 66.37% |
| Skin corrosion | - | 0.9528 | 95.28% |
| Ames mutagenesis | - | 0.7037 | 70.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7115 | 71.15% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8280 | 82.80% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.6164 | 61.64% |
| Acute Oral Toxicity (c) | III | 0.3650 | 36.50% |
| Estrogen receptor binding | + | 0.7955 | 79.55% |
| Androgen receptor binding | + | 0.5742 | 57.42% |
| Thyroid receptor binding | - | 0.6456 | 64.56% |
| Glucocorticoid receptor binding | + | 0.5661 | 56.61% |
| Aromatase binding | - | 0.5369 | 53.69% |
| PPAR gamma | - | 0.5647 | 56.47% |
| Honey bee toxicity | - | 0.9091 | 90.91% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6628 | 66.28% |
| Fish aquatic toxicity | + | 0.9883 | 98.83% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.41% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.14% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.40% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.10% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.84% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.84% | 95.56% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 92.18% | 92.08% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.51% | 93.99% |
| CHEMBL240 | Q12809 | HERG | 88.25% | 89.76% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.04% | 86.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.29% | 100.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 85.44% | 91.81% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 84.48% | 82.38% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.15% | 96.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.79% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.45% | 93.56% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.24% | 92.86% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.21% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.88% | 90.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.66% | 96.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.09% | 97.29% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163081153 |
| LOTUS | LTS0086644 |
| wikiData | Q105173522 |