Petrosynol
| Internal ID | 696552a1-d4e2-47d0-8821-4033325fcf42 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (3S,4E,14R,15Z,17S,26E,28S)-triaconta-4,15,26-trien-1,12,18,29-tetrayne-3,14,17,28-tetrol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H40O4/c1-3-27(31)21-17-13-9-5-7-11-15-19-23-29(33)25-26-30(34)24-20-16-12-8-6-10-14-18-22-28(32)4-2/h1-2,17-18,21-22,25-34H,5-16H2/b21-17+,22-18+,26-25-/t27-,28-,29-,30+/m1/s1 |
| InChI Key | XSMIHZSZZNCCEL-QDAXDSGISA-N |
| Popularity | 9 references in papers |
| Molecular Formula | C30H40O4 |
| Molecular Weight | 464.60 g/mol |
| Exact Mass | 464.29265975 g/mol |
| Topological Polar Surface Area (TPSA) | 80.90 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 4.05 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 16 |
| 111554-19-9 |
| (4E,15Z,26E)-Triaconta-4,15,26-triene-1,12,18,29-tetrayne-3,14,17,28-tetraol |
| (3S,4E,14S,15Z,17R,26E,28S)-triaconta-4,15,26-trien-1,12,18,29-tetrayne-3,14,17,28-tetrol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8358 | 83.58% |
| Caco-2 | - | 0.8292 | 82.92% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7344 | 73.44% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8783 | 87.83% |
| OATP1B3 inhibitior | + | 0.9550 | 95.50% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.7737 | 77.37% |
| P-glycoprotein inhibitior | + | 0.6383 | 63.83% |
| P-glycoprotein substrate | - | 0.9288 | 92.88% |
| CYP3A4 substrate | - | 0.5782 | 57.82% |
| CYP2C9 substrate | - | 0.8005 | 80.05% |
| CYP2D6 substrate | - | 0.7059 | 70.59% |
| CYP3A4 inhibition | - | 0.7844 | 78.44% |
| CYP2C9 inhibition | - | 0.7526 | 75.26% |
| CYP2C19 inhibition | - | 0.8408 | 84.08% |
| CYP2D6 inhibition | - | 0.9406 | 94.06% |
| CYP1A2 inhibition | - | 0.7383 | 73.83% |
| CYP2C8 inhibition | - | 0.8156 | 81.56% |
| CYP inhibitory promiscuity | - | 0.6415 | 64.15% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6323 | 63.23% |
| Carcinogenicity (trinary) | Non-required | 0.6026 | 60.26% |
| Eye corrosion | + | 0.6653 | 66.53% |
| Eye irritation | - | 0.8721 | 87.21% |
| Skin irritation | - | 0.5960 | 59.60% |
| Skin corrosion | - | 0.8334 | 83.34% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8795 | 87.95% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.5037 | 50.37% |
| skin sensitisation | + | 0.4813 | 48.13% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.8444 | 84.44% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.6676 | 66.76% |
| Acute Oral Toxicity (c) | III | 0.6940 | 69.40% |
| Estrogen receptor binding | + | 0.7354 | 73.54% |
| Androgen receptor binding | - | 0.6707 | 67.07% |
| Thyroid receptor binding | + | 0.6697 | 66.97% |
| Glucocorticoid receptor binding | + | 0.5558 | 55.58% |
| Aromatase binding | + | 0.5321 | 53.21% |
| PPAR gamma | + | 0.5970 | 59.70% |
| Honey bee toxicity | - | 0.8379 | 83.79% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.7712 | 77.12% |
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 |
|---|---|---|---|---|
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 91.09% | 92.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.11% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.94% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.97% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.26% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.45% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 84.37% | 89.63% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.01% | 97.29% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 81.48% | 95.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 6450948 |
| LOTUS | LTS0148344 |
| wikiData | Q104402375 |