Hirsutalin D
| Internal ID | c7001786-ddcb-4182-8a55-bc5caab50ed7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Eunicellane and asbestinane diterpenoids |
| IUPAC Name | [(1R,2R,6R,7R,8R,9R,12S)-12-hydroxy-6-[(2R)-1-hydroxypropan-2-yl]-9-methyl-3,13-dimethylidene-15-oxatricyclo[6.6.1.02,7]pentadecan-9-yl] 2-acetyloxybutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H40O7/c1-7-20(31-17(5)28)25(30)33-26(6)11-10-19(29)15(3)12-21-22-14(2)8-9-18(16(4)13-27)23(22)24(26)32-21/h16,18-24,27,29H,2-3,7-13H2,1,4-6H3/t16-,18+,19-,20?,21+,22+,23+,24+,26+/m0/s1 |
| InChI Key | QEAWUOKMRPXMSH-HMHWPQCPSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H40O7 |
| Molecular Weight | 464.60 g/mol |
| Exact Mass | 464.27740361 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.33 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| Hirsutalin D |
| Hirsutalin D, (rel)- |
| CHEMBL1631450 |
| Q27138684 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9860 | 98.60% |
| Caco-2 | - | 0.7312 | 73.12% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.7848 | 78.48% |
| OATP2B1 inhibitior | - | 0.8600 | 86.00% |
| OATP1B1 inhibitior | + | 0.8573 | 85.73% |
| OATP1B3 inhibitior | + | 0.9549 | 95.49% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.5907 | 59.07% |
| BSEP inhibitior | - | 0.5075 | 50.75% |
| P-glycoprotein inhibitior | - | 0.5198 | 51.98% |
| P-glycoprotein substrate | - | 0.5061 | 50.61% |
| CYP3A4 substrate | + | 0.6792 | 67.92% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8473 | 84.73% |
| CYP3A4 inhibition | + | 0.8414 | 84.14% |
| CYP2C9 inhibition | - | 0.7196 | 71.96% |
| CYP2C19 inhibition | - | 0.8430 | 84.30% |
| CYP2D6 inhibition | - | 0.9147 | 91.47% |
| CYP1A2 inhibition | - | 0.8111 | 81.11% |
| CYP2C8 inhibition | - | 0.5763 | 57.63% |
| CYP inhibitory promiscuity | - | 0.7862 | 78.62% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6034 | 60.34% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.8891 | 88.91% |
| Skin irritation | + | 0.6217 | 62.17% |
| Skin corrosion | - | 0.9413 | 94.13% |
| Ames mutagenesis | - | 0.6240 | 62.40% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6586 | 65.86% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5071 | 50.71% |
| skin sensitisation | - | 0.9169 | 91.69% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.7188 | 71.88% |
| Acute Oral Toxicity (c) | III | 0.5463 | 54.63% |
| Estrogen receptor binding | + | 0.7598 | 75.98% |
| Androgen receptor binding | + | 0.7229 | 72.29% |
| Thyroid receptor binding | - | 0.4876 | 48.76% |
| Glucocorticoid receptor binding | + | 0.6599 | 65.99% |
| Aromatase binding | + | 0.6470 | 64.70% |
| PPAR gamma | + | 0.5687 | 56.87% |
| Honey bee toxicity | - | 0.8032 | 80.32% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6755 | 67.55% |
| Fish aquatic toxicity | + | 0.9909 | 99.09% |
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 | 97.18% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.96% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.14% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.69% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.44% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.09% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.23% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.22% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.22% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.12% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.52% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.26% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.67% | 99.17% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.25% | 95.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.69% | 100.00% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 83.54% | 98.05% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.25% | 97.14% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.91% | 89.50% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 82.90% | 98.10% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.87% | 98.03% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.27% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.25% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.12% | 94.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.04% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 50900137 |
| LOTUS | LTS0069451 |
| wikiData | Q27138684 |