Marasin
| Internal ID | 934ba7f9-9eb1-44b3-ade8-8d9e4414dd3d |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | nona-3,4-dien-6,8-diyn-1-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H8O/c1-2-3-4-5-6-7-8-9-10/h1,5,7,10H,8-9H2 |
| InChI Key | WHVOFFPTHILKQP-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C9H8O |
| Molecular Weight | 132.16 g/mol |
| Exact Mass | 132.057514874 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 0.72 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| 3,4-octadien-5,7-diyn-1-ol |
| 3,4-nonadiene-6,8-diyn-1-ol |
| 3,4(R)-octadien-5,7-diyn-1-ol |
| DTXSID50875861 |
| LMFA05000705 |
| LMFA05000707 |
| (R)-nona-3,4-diene-6,8-diyn-1-ol |
| 505-97-5 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9819 | 98.19% |
| Caco-2 | - | 0.5424 | 54.24% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.4931 | 49.31% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9023 | 90.23% |
| OATP1B3 inhibitior | + | 0.9476 | 94.76% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9520 | 95.20% |
| P-glycoprotein inhibitior | - | 0.9804 | 98.04% |
| P-glycoprotein substrate | - | 0.9441 | 94.41% |
| CYP3A4 substrate | - | 0.6412 | 64.12% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7563 | 75.63% |
| CYP3A4 inhibition | - | 0.9128 | 91.28% |
| CYP2C9 inhibition | - | 0.8871 | 88.71% |
| CYP2C19 inhibition | - | 0.8959 | 89.59% |
| CYP2D6 inhibition | - | 0.9637 | 96.37% |
| CYP1A2 inhibition | - | 0.6124 | 61.24% |
| CYP2C8 inhibition | - | 0.9344 | 93.44% |
| CYP inhibitory promiscuity | - | 0.8160 | 81.60% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.5800 | 58.00% |
| Carcinogenicity (trinary) | Non-required | 0.6079 | 60.79% |
| Eye corrosion | + | 0.9644 | 96.44% |
| Eye irritation | - | 0.5781 | 57.81% |
| Skin irritation | + | 0.8964 | 89.64% |
| Skin corrosion | + | 0.8206 | 82.06% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6399 | 63.99% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.6818 | 68.18% |
| skin sensitisation | + | 0.5829 | 58.29% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.9444 | 94.44% |
| Mitochondrial toxicity | - | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.5985 | 59.85% |
| Acute Oral Toxicity (c) | II | 0.5265 | 52.65% |
| Estrogen receptor binding | - | 0.8335 | 83.35% |
| Androgen receptor binding | - | 0.8544 | 85.44% |
| Thyroid receptor binding | - | 0.7673 | 76.73% |
| Glucocorticoid receptor binding | - | 0.7874 | 78.74% |
| Aromatase binding | - | 0.6291 | 62.91% |
| PPAR gamma | - | 0.7406 | 74.06% |
| Honey bee toxicity | - | 0.8507 | 85.07% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.9366 | 93.66% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 15560105 |
| LOTUS | LTS0132962 |
| wikiData | Q82857342 |