Striatin A
| Internal ID | c75d626b-2e5c-468f-af97-6817878c0a5d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(1S,2R,5R,10R,14R,16S,17R,20S,21S,22R)-16,21-dihydroxy-14-methoxy-2,5-dimethyl-8-propan-2-yl-15,19,23-trioxahexacyclo[18.2.1.02,10.05,9.013,22.016,21]tricosa-8,12-dien-17-yl] acetate |
| SMILES (Canonical) | CC(C)C1=C2C3CC=C4C5C(C3(CCC2(CC1)C)C)OC6C5(C(C(CO6)OC(=O)C)(OC4OC)O)O |
| SMILES (Isomeric) | CC(C)C1=C2[C@H]3CC=C4[C@@H]5[C@@H]([C@@]3(CC[C@]2(CC1)C)C)O[C@H]6[C@@]5([C@]([C@@H](CO6)OC(=O)C)(O[C@H]4OC)O)O |
| InChI | InChI=1S/C28H40O8/c1-14(2)16-9-10-25(4)11-12-26(5)18(20(16)25)8-7-17-21-22(26)35-24-27(21,30)28(31,36-23(17)32-6)19(13-33-24)34-15(3)29/h7,14,18-19,21-24,30-31H,8-13H2,1-6H3/t18-,19-,21-,22+,23-,24+,25-,26-,27+,28+/m1/s1 |
| InChI Key | YOIRZGLRYKSCLR-XIOJRACSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H40O8 |
| Molecular Weight | 504.60 g/mol |
| Exact Mass | 504.27231823 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 3.21 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| Striatin A |
| DTXSID10978387 |
| Striatin C, 10-deoxy-, 24-acetate |
| 3a,13b-Dihydroxy-5-methoxy-10a,12a-dimethyl-8-(propan-2-yl)-3,3a,7,7a,9,10,10a,11,12,12a,12b,13a,13b,13c-tetradecahydro-2H,5H-1,4,13-trioxaindeno[4',5':6,7]cyclohepta[1,2,3-bc]acenaphthylen-3-yl acetate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9552 | 95.52% |
| Caco-2 | - | 0.7026 | 70.26% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8643 | 86.43% |
| OATP2B1 inhibitior | - | 0.8599 | 85.99% |
| OATP1B1 inhibitior | + | 0.8392 | 83.92% |
| OATP1B3 inhibitior | + | 0.9213 | 92.13% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.6536 | 65.36% |
| P-glycoprotein inhibitior | + | 0.6245 | 62.45% |
| P-glycoprotein substrate | + | 0.5726 | 57.26% |
| CYP3A4 substrate | + | 0.7044 | 70.44% |
| CYP2C9 substrate | - | 0.8002 | 80.02% |
| CYP2D6 substrate | - | 0.8823 | 88.23% |
| CYP3A4 inhibition | - | 0.9085 | 90.85% |
| CYP2C9 inhibition | - | 0.7535 | 75.35% |
| CYP2C19 inhibition | - | 0.8371 | 83.71% |
| CYP2D6 inhibition | - | 0.9265 | 92.65% |
| CYP1A2 inhibition | - | 0.7400 | 74.00% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.9263 | 92.63% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5198 | 51.98% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.9410 | 94.10% |
| Skin irritation | - | 0.5805 | 58.05% |
| Skin corrosion | - | 0.9377 | 93.77% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5579 | 55.79% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.5791 | 57.91% |
| skin sensitisation | - | 0.8661 | 86.61% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.5884 | 58.84% |
| Acute Oral Toxicity (c) | III | 0.4794 | 47.94% |
| Estrogen receptor binding | + | 0.6923 | 69.23% |
| Androgen receptor binding | + | 0.7327 | 73.27% |
| Thyroid receptor binding | + | 0.5371 | 53.71% |
| Glucocorticoid receptor binding | + | 0.7178 | 71.78% |
| Aromatase binding | + | 0.6880 | 68.80% |
| PPAR gamma | + | 0.5751 | 57.51% |
| Honey bee toxicity | - | 0.6425 | 64.25% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9811 | 98.11% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.82% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.38% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.30% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.18% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.86% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.12% | 90.17% |
| CHEMBL5028 | O14672 | ADAM10 | 87.44% | 97.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.98% | 86.33% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 86.83% | 97.28% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.37% | 95.93% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.18% | 97.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.92% | 92.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.14% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.65% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.29% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.30% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.11% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.62% | 95.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.36% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.23% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 188462 |
| LOTUS | LTS0066993 |
| wikiData | Q82963750 |