Striatoid C
| Internal ID | da00afe6-b849-4371-ae01-4cdd49312367 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (1R,5R,9S,10R,13R,14S,16S,19S,21S,23S,24S)-10,13-dimethyl-7-propan-2-yl-15,17,20,22-tetraoxaheptacyclo[12.10.0.02,21.05,13.06,10.016,24.019,23]tetracosa-2,6-diene-9,23,24-triol |
| SMILES (Canonical) | CC(C)C1=C2C3CC=C4C5C(C3(CCC2(C(C1)O)C)C)OC6C5(C7(C(CO6)OC4O7)O)O |
| SMILES (Isomeric) | CC(C)C1=C2[C@H]3CC=C4[C@@H]5[C@@H]([C@@]3(CC[C@]2([C@H](C1)O)C)C)O[C@H]6[C@@]5([C@@]7([C@H](CO6)O[C@H]4O7)O)O |
| InChI | InChI=1S/C25H34O7/c1-11(2)13-9-15(26)23(4)8-7-22(3)14(17(13)23)6-5-12-18-19(22)31-21-24(18,27)25(28)16(10-29-21)30-20(12)32-25/h5,11,14-16,18-21,26-28H,6-10H2,1-4H3/t14-,15+,16+,18-,19+,20+,21+,22-,23+,24+,25+/m1/s1 |
| InChI Key | CWGULWSLLTUZPK-ULDPGSKJSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H34O7 |
| Molecular Weight | 446.50 g/mol |
| Exact Mass | 446.23045342 g/mol |
| Topological Polar Surface Area (TPSA) | 97.60 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 2.00 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| CHEMBL3577355 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9555 | 95.55% |
| Caco-2 | - | 0.6807 | 68.07% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7892 | 78.92% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8729 | 87.29% |
| OATP1B3 inhibitior | + | 0.9464 | 94.64% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.5290 | 52.90% |
| P-glycoprotein inhibitior | - | 0.6597 | 65.97% |
| P-glycoprotein substrate | + | 0.5908 | 59.08% |
| CYP3A4 substrate | + | 0.6732 | 67.32% |
| CYP2C9 substrate | - | 0.7878 | 78.78% |
| CYP2D6 substrate | - | 0.8235 | 82.35% |
| CYP3A4 inhibition | - | 0.9175 | 91.75% |
| CYP2C9 inhibition | - | 0.8264 | 82.64% |
| CYP2C19 inhibition | - | 0.8905 | 89.05% |
| CYP2D6 inhibition | - | 0.9321 | 93.21% |
| CYP1A2 inhibition | - | 0.8206 | 82.06% |
| CYP2C8 inhibition | + | 0.4754 | 47.54% |
| CYP inhibitory promiscuity | - | 0.9564 | 95.64% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.4556 | 45.56% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.9451 | 94.51% |
| Skin irritation | + | 0.5116 | 51.16% |
| Skin corrosion | - | 0.9351 | 93.51% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4412 | 44.12% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5343 | 53.43% |
| skin sensitisation | - | 0.8537 | 85.37% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.7310 | 73.10% |
| Acute Oral Toxicity (c) | III | 0.5401 | 54.01% |
| Estrogen receptor binding | + | 0.6266 | 62.66% |
| Androgen receptor binding | + | 0.7266 | 72.66% |
| Thyroid receptor binding | + | 0.6327 | 63.27% |
| Glucocorticoid receptor binding | + | 0.6953 | 69.53% |
| Aromatase binding | + | 0.6478 | 64.78% |
| PPAR gamma | + | 0.5777 | 57.77% |
| Honey bee toxicity | - | 0.6961 | 69.61% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9757 | 97.57% |
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 | 97.62% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.49% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.62% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.76% | 95.93% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.81% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.63% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.67% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.78% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.26% | 97.09% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 86.11% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.57% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.30% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.50% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.13% | 97.50% |
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 | 122177652 |
| LOTUS | LTS0030525 |
| wikiData | Q75067812 |