5S-Hydoroxylasiodiplodin
| Internal ID | 2366b974-e707-4065-8f23-18b06e9e8154 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (4S,6S)-6,14-dihydroxy-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-one |
| SMILES (Canonical) | CC1CC(CCCCCC2=C(C(=CC(=C2)O)OC)C(=O)O1)O |
| SMILES (Isomeric) | C[C@H]1C[C@H](CCCCCC2=C(C(=CC(=C2)O)OC)C(=O)O1)O |
| InChI | InChI=1S/C17H24O5/c1-11-8-13(18)7-5-3-4-6-12-9-14(19)10-15(21-2)16(12)17(20)22-11/h9-11,13,18-19H,3-8H2,1-2H3/t11-,13-/m0/s1 |
| InChI Key | SMFDUNDNVFMERG-AAEUAGOBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H24O5 |
| Molecular Weight | 308.40 g/mol |
| Exact Mass | 308.16237386 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 2.81 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| (5S) 5-hydroxylasiodiplodin |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9760 | 97.60% |
| Caco-2 | + | 0.7554 | 75.54% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7819 | 78.19% |
| OATP2B1 inhibitior | - | 0.8589 | 85.89% |
| OATP1B1 inhibitior | + | 0.8870 | 88.70% |
| OATP1B3 inhibitior | + | 0.9166 | 91.66% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.9071 | 90.71% |
| BSEP inhibitior | - | 0.7111 | 71.11% |
| P-glycoprotein inhibitior | - | 0.8314 | 83.14% |
| P-glycoprotein substrate | - | 0.8324 | 83.24% |
| CYP3A4 substrate | + | 0.6147 | 61.47% |
| CYP2C9 substrate | - | 0.5773 | 57.73% |
| CYP2D6 substrate | - | 0.7857 | 78.57% |
| CYP3A4 inhibition | - | 0.5819 | 58.19% |
| CYP2C9 inhibition | - | 0.9055 | 90.55% |
| CYP2C19 inhibition | - | 0.7729 | 77.29% |
| CYP2D6 inhibition | - | 0.8851 | 88.51% |
| CYP1A2 inhibition | + | 0.7790 | 77.90% |
| CYP2C8 inhibition | + | 0.5130 | 51.30% |
| CYP inhibitory promiscuity | - | 0.9338 | 93.38% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8511 | 85.11% |
| Carcinogenicity (trinary) | Non-required | 0.6708 | 67.08% |
| Eye corrosion | - | 0.9769 | 97.69% |
| Eye irritation | - | 0.9242 | 92.42% |
| Skin irritation | - | 0.7678 | 76.78% |
| Skin corrosion | - | 0.9465 | 94.65% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3616 | 36.16% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5198 | 51.98% |
| skin sensitisation | - | 0.8415 | 84.15% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.5108 | 51.08% |
| Acute Oral Toxicity (c) | III | 0.3988 | 39.88% |
| Estrogen receptor binding | + | 0.6774 | 67.74% |
| Androgen receptor binding | + | 0.6556 | 65.56% |
| Thyroid receptor binding | - | 0.5410 | 54.10% |
| Glucocorticoid receptor binding | + | 0.7667 | 76.67% |
| Aromatase binding | - | 0.4843 | 48.43% |
| PPAR gamma | + | 0.6819 | 68.19% |
| Honey bee toxicity | - | 0.8811 | 88.11% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5049 | 50.49% |
| Fish aquatic toxicity | + | 0.9067 | 90.67% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.16% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.46% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.07% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.56% | 98.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.45% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.37% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.30% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.14% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.72% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.43% | 94.45% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 87.20% | 94.03% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 86.96% | 82.67% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.25% | 92.62% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.00% | 92.94% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.98% | 94.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.49% | 97.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.33% | 91.07% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 84.26% | 99.18% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.10% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.27% | 91.19% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 82.83% | 96.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.15% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.02% | 99.17% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.77% | 89.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.70% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10733600 |
| NPASS | NPC245511 |
| LOTUS | LTS0224745 |
| wikiData | Q77372972 |