(9Z,29Z)-19,20-dihydroxy-19-(hydroxymethyl)-20-[(Z)-octadec-9-enoyl]octatriaconta-9,29-diene-18,21-dione
| Internal ID | 90173ce5-75d8-43bc-a8de-899a4022f3c7 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols |
| IUPAC Name | (9Z,29Z)-19,20-dihydroxy-19-(hydroxymethyl)-20-[(Z)-octadec-9-enoyl]octatriaconta-9,29-diene-18,21-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-53(59)56(62,52-58)57(63,54(60)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)55(61)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h25-30,58,62-63H,4-24,31-52H2,1-3H3/b28-25-,29-26-,30-27- |
| InChI Key | AUCYJSATSVMKNT-IUPFWZBJSA-N |
| Popularity | 183 references in papers |
| Molecular Formula | C57H104O6 |
| Molecular Weight | 885.40 g/mol |
| Exact Mass | 884.78329103 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 19.70 |
| Atomic LogP (AlogP) | 16.26 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 50 |
| There are no found synonyms. |
![2D Structure of (9Z,29Z)-19,20-dihydroxy-19-(hydroxymethyl)-20-[(Z)-octadec-9-enoyl]octatriaconta-9,29-diene-18,21-dione](https://plantaedb.com/storage/docs/compounds/2023/11/e12a53b0-831b-11ee-81cd-057bf80c203e.jpg "2D Structure of (9Z,29Z)-19,20-dihydroxy-19-(hydroxymethyl)-20-[(Z)-octadec-9-enoyl]octatriaconta-9,29-diene-18,21-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8596 | 85.96% |
| Caco-2 | - | 0.8302 | 83.02% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7654 | 76.54% |
| OATP2B1 inhibitior | - | 0.7167 | 71.67% |
| OATP1B1 inhibitior | + | 0.7842 | 78.42% |
| OATP1B3 inhibitior | + | 0.9203 | 92.03% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7791 | 77.91% |
| BSEP inhibitior | + | 0.7943 | 79.43% |
| P-glycoprotein inhibitior | + | 0.6996 | 69.96% |
| P-glycoprotein substrate | - | 0.8509 | 85.09% |
| CYP3A4 substrate | - | 0.5173 | 51.73% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8361 | 83.61% |
| CYP3A4 inhibition | + | 0.5259 | 52.59% |
| CYP2C9 inhibition | - | 0.7676 | 76.76% |
| CYP2C19 inhibition | - | 0.8359 | 83.59% |
| CYP2D6 inhibition | - | 0.8716 | 87.16% |
| CYP1A2 inhibition | - | 0.6386 | 63.86% |
| CYP2C8 inhibition | - | 0.8721 | 87.21% |
| CYP inhibitory promiscuity | - | 0.9352 | 93.52% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.7541 | 75.41% |
| Eye corrosion | - | 0.9807 | 98.07% |
| Eye irritation | - | 0.7968 | 79.68% |
| Skin irritation | - | 0.7273 | 72.73% |
| Skin corrosion | - | 0.9840 | 98.40% |
| Ames mutagenesis | - | 0.9300 | 93.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5150 | 51.50% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.7535 | 75.35% |
| skin sensitisation | - | 0.8232 | 82.32% |
| Respiratory toxicity | - | 0.8556 | 85.56% |
| Reproductive toxicity | - | 0.8444 | 84.44% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.6237 | 62.37% |
| Acute Oral Toxicity (c) | III | 0.5712 | 57.12% |
| Estrogen receptor binding | + | 0.8151 | 81.51% |
| Androgen receptor binding | + | 0.6021 | 60.21% |
| Thyroid receptor binding | - | 0.5219 | 52.19% |
| Glucocorticoid receptor binding | - | 0.4638 | 46.38% |
| Aromatase binding | - | 0.5604 | 56.04% |
| PPAR gamma | + | 0.6659 | 66.59% |
| Honey bee toxicity | - | 0.9847 | 98.47% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.8007 | 80.07% |
| Fish aquatic toxicity | + | 0.8692 | 86.92% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.23% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.75% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 94.55% | 97.29% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.34% | 96.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 94.22% | 92.08% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 93.35% | 85.94% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 89.54% | 89.63% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 88.91% | 91.81% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.84% | 100.00% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 86.61% | 97.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.07% | 92.86% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.53% | 96.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.17% | 89.34% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.70% | 93.56% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 81.44% | 86.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 87188257 |
| LOTUS | LTS0270474 |
| wikiData | Q104918852 |