Hexadeca-1,3,5,7,9,11,13,15-octaene
| Internal ID | dc1096be-cd91-4037-8dd8-ce02b13d3b91 |
| Taxonomy | Hydrocarbons > Unsaturated hydrocarbons > Unsaturated aliphatic hydrocarbons |
| IUPAC Name | hexadeca-1,3,5,7,9,11,13,15-octaene |
| SMILES (Canonical) | C=CC=CC=CC=CC=CC=CC=CC=C |
| SMILES (Isomeric) | C=CC=CC=CC=CC=CC=CC=CC=C |
| InChI | InChI=1S/C16H18/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H,1-2H2 |
| InChI Key | ZQGYEIBCKXMBBP-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C16H18 |
| Molecular Weight | 210.31 g/mol |
| Exact Mass | 210.140850574 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 4.70 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| HEXADECA-1,3,5,7,9,11,13,15-OCTAENE |
| 2588-89-8 |
| RefChem:145933 |
| DTXCID20732578 |
| hexadecaoctaene |
| SCHEMBL820236 |
| SCHEMBL2838951 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9870 | 98.70% |
| Caco-2 | + | 0.7408 | 74.08% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.5205 | 52.05% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9630 | 96.30% |
| OATP1B3 inhibitior | + | 0.9594 | 95.94% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.7000 | 70.00% |
| P-glycoprotein inhibitior | - | 0.9393 | 93.93% |
| P-glycoprotein substrate | - | 0.9963 | 99.63% |
| CYP3A4 substrate | - | 0.7917 | 79.17% |
| CYP2C9 substrate | + | 0.5618 | 56.18% |
| CYP2D6 substrate | - | 0.7674 | 76.74% |
| CYP3A4 inhibition | - | 0.9750 | 97.50% |
| CYP2C9 inhibition | - | 0.9263 | 92.63% |
| CYP2C19 inhibition | - | 0.9225 | 92.25% |
| CYP2D6 inhibition | - | 0.9684 | 96.84% |
| CYP1A2 inhibition | - | 0.8413 | 84.13% |
| CYP2C8 inhibition | - | 0.9890 | 98.90% |
| CYP inhibitory promiscuity | - | 0.8169 | 81.69% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.7683 | 76.83% |
| Carcinogenicity (trinary) | Warning | 0.5255 | 52.55% |
| Eye corrosion | + | 0.9911 | 99.11% |
| Eye irritation | + | 0.9939 | 99.39% |
| Skin irritation | + | 0.9244 | 92.44% |
| Skin corrosion | + | 0.5625 | 56.25% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5787 | 57.87% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.7750 | 77.50% |
| skin sensitisation | + | 0.9130 | 91.30% |
| Respiratory toxicity | - | 0.7333 | 73.33% |
| Reproductive toxicity | - | 0.9889 | 98.89% |
| Mitochondrial toxicity | - | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.7462 | 74.62% |
| Acute Oral Toxicity (c) | II | 0.7318 | 73.18% |
| Estrogen receptor binding | + | 0.8632 | 86.32% |
| Androgen receptor binding | - | 0.8463 | 84.63% |
| Thyroid receptor binding | - | 0.5748 | 57.48% |
| Glucocorticoid receptor binding | - | 0.5682 | 56.82% |
| Aromatase binding | + | 0.6169 | 61.69% |
| PPAR gamma | + | 0.6549 | 65.49% |
| Honey bee toxicity | + | 0.8397 | 83.97% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.8312 | 83.12% |
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 |
|---|---|---|---|---|
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 80.16% | 83.57% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 71357788 |
| LOTUS | LTS0009499 |
| wikiData | Q82745926 |