Phomopoxide D
| Internal ID | df890598-42ef-4d01-816a-ea684a395d44 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols |
| IUPAC Name | (1S,2R,5R,6R)-3-(hydroxymethyl)-4-[(E,3R)-3-hydroxyundec-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol |
| SMILES (Canonical) | CCCCCCCCC(C=CC1=C(C(C2C(C1O)O2)O)CO)O |
| SMILES (Isomeric) | CCCCCCCC[C@H](/C=C/C1=C([C@H]([C@H]2[C@@H]([C@@H]1O)O2)O)CO)O |
| InChI | InChI=1S/C18H30O5/c1-2-3-4-5-6-7-8-12(20)9-10-13-14(11-19)16(22)18-17(23-18)15(13)21/h9-10,12,15-22H,2-8,11H2,1H3/b10-9+/t12-,15-,16-,17-,18+/m1/s1 |
| InChI Key | ZVSANRKMQKUFGR-GQNKRBSASA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H30O5 |
| Molecular Weight | 326.40 g/mol |
| Exact Mass | 326.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 93.40 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.45 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9169 | 91.69% |
| Caco-2 | - | 0.5948 | 59.48% |
| Blood Brain Barrier | + | 0.5049 | 50.49% |
| Human oral bioavailability | - | 0.8857 | 88.57% |
| Subcellular localzation | Mitochondria | 0.4686 | 46.86% |
| OATP2B1 inhibitior | - | 0.8568 | 85.68% |
| OATP1B1 inhibitior | + | 0.8286 | 82.86% |
| OATP1B3 inhibitior | + | 0.9493 | 94.93% |
| MATE1 inhibitior | - | 0.9812 | 98.12% |
| OCT2 inhibitior | - | 0.5531 | 55.31% |
| BSEP inhibitior | - | 0.9438 | 94.38% |
| P-glycoprotein inhibitior | - | 0.8573 | 85.73% |
| P-glycoprotein substrate | - | 0.8084 | 80.84% |
| CYP3A4 substrate | - | 0.5167 | 51.67% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7585 | 75.85% |
| CYP3A4 inhibition | - | 0.6633 | 66.33% |
| CYP2C9 inhibition | - | 0.8288 | 82.88% |
| CYP2C19 inhibition | - | 0.7526 | 75.26% |
| CYP2D6 inhibition | - | 0.8715 | 87.15% |
| CYP1A2 inhibition | - | 0.8302 | 83.02% |
| CYP2C8 inhibition | - | 0.8076 | 80.76% |
| CYP inhibitory promiscuity | - | 0.8515 | 85.15% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6910 | 69.10% |
| Eye corrosion | - | 0.9854 | 98.54% |
| Eye irritation | - | 0.8980 | 89.80% |
| Skin irritation | - | 0.6098 | 60.98% |
| Skin corrosion | - | 0.9422 | 94.22% |
| Ames mutagenesis | - | 0.7837 | 78.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6469 | 64.69% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5796 | 57.96% |
| skin sensitisation | - | 0.7765 | 77.65% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.5636 | 56.36% |
| Acute Oral Toxicity (c) | III | 0.5992 | 59.92% |
| Estrogen receptor binding | + | 0.7179 | 71.79% |
| Androgen receptor binding | - | 0.6971 | 69.71% |
| Thyroid receptor binding | + | 0.6309 | 63.09% |
| Glucocorticoid receptor binding | + | 0.5588 | 55.88% |
| Aromatase binding | - | 0.7282 | 72.82% |
| PPAR gamma | + | 0.5283 | 52.83% |
| Honey bee toxicity | - | 0.9267 | 92.67% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.6077 | 60.77% |
| Fish aquatic toxicity | + | 0.8727 | 87.27% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.20% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 94.93% | 92.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.80% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.67% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 93.55% | 97.29% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.77% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.77% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.99% | 94.73% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 89.15% | 92.86% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.87% | 100.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 88.28% | 89.63% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.07% | 93.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.01% | 100.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 83.78% | 91.81% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.46% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146684224 |
| LOTUS | LTS0202346 |
| wikiData | Q105384556 |