Amphidinolide p
| Internal ID | 6d5ef63e-de00-458f-9365-4b6b5392536f |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (1S,2R,4S,7E,9S,13S,14R)-13-hydroxy-14-methyl-9-[(2R)-3-methylbut-3-en-2-yl]-6,15-dimethylidene-3,10,17-trioxatricyclo[11.3.1.02,4]heptadec-7-en-11-one |
| SMILES (Canonical) | CC1C(=C)CC2C3C(O3)CC(=C)C=CC(OC(=O)CC1(O2)O)C(C)C(=C)C |
| SMILES (Isomeric) | C[C@@H]1C(=C)C[C@H]2[C@H]3[C@@H](O3)CC(=C)/C=C/[C@H](OC(=O)C[C@@]1(O2)O)[C@H](C)C(=C)C |
| InChI | InChI=1S/C22H30O5/c1-12(2)15(5)17-8-7-13(3)9-18-21(26-18)19-10-14(4)16(6)22(24,27-19)11-20(23)25-17/h7-8,15-19,21,24H,1,3-4,9-11H2,2,5-6H3/b8-7+/t15-,16-,17+,18+,19+,21-,22+/m1/s1 |
| InChI Key | OHHBGABQODNLQQ-HREDAHEJSA-N |
| Popularity | 15 references in papers |
| Molecular Formula | C22H30O5 |
| Molecular Weight | 374.50 g/mol |
| Exact Mass | 374.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 68.30 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.45 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| SCHEMBL20740644 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9380 | 93.80% |
| Caco-2 | + | 0.5365 | 53.65% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5829 | 58.29% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8536 | 85.36% |
| OATP1B3 inhibitior | + | 0.9511 | 95.11% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8519 | 85.19% |
| P-glycoprotein inhibitior | - | 0.5769 | 57.69% |
| P-glycoprotein substrate | - | 0.5950 | 59.50% |
| CYP3A4 substrate | + | 0.6104 | 61.04% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8789 | 87.89% |
| CYP3A4 inhibition | - | 0.7576 | 75.76% |
| CYP2C9 inhibition | - | 0.9481 | 94.81% |
| CYP2C19 inhibition | - | 0.8695 | 86.95% |
| CYP2D6 inhibition | - | 0.9386 | 93.86% |
| CYP1A2 inhibition | - | 0.8567 | 85.67% |
| CYP2C8 inhibition | - | 0.7987 | 79.87% |
| CYP inhibitory promiscuity | - | 0.9774 | 97.74% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6513 | 65.13% |
| Eye corrosion | - | 0.9752 | 97.52% |
| Eye irritation | - | 0.9474 | 94.74% |
| Skin irritation | - | 0.5156 | 51.56% |
| Skin corrosion | - | 0.9166 | 91.66% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5177 | 51.77% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.6551 | 65.51% |
| skin sensitisation | - | 0.7117 | 71.17% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.7889 | 78.89% |
| Acute Oral Toxicity (c) | III | 0.4389 | 43.89% |
| Estrogen receptor binding | + | 0.7434 | 74.34% |
| Androgen receptor binding | - | 0.5673 | 56.73% |
| Thyroid receptor binding | + | 0.5721 | 57.21% |
| Glucocorticoid receptor binding | + | 0.8329 | 83.29% |
| Aromatase binding | + | 0.6047 | 60.47% |
| PPAR gamma | + | 0.6146 | 61.46% |
| Honey bee toxicity | - | 0.7600 | 76.00% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.8668 | 86.68% |
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 | 95.00% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.70% | 94.45% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 90.19% | 98.03% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.55% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.43% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.37% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.60% | 97.25% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.32% | 93.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.38% | 89.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.04% | 94.80% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.75% | 85.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.03% | 96.09% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.70% | 96.90% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.39% | 100.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.39% | 98.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.17% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 10384803 |
| LOTUS | LTS0248705 |
| wikiData | Q104250789 |