Stellettin H
| Internal ID | 895b3354-074a-4c46-be91-a47ebf2c030a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2E,4E,6E,8E,10E)-10-[(3aS,5aS,7S,9aS,9bS)-7-methoxycarbonyl-3a,6,6,9a-tetramethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-3-ylidene]-2,6-dimethylundeca-2,4,6,8-tetraenoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H44O5/c1-20(12-10-14-22(3)28(34)35)11-9-13-21(2)27-24(33)19-26-31(6)17-15-23(29(36)37-8)30(4,5)25(31)16-18-32(26,27)7/h9-14,23,25-26H,15-19H2,1-8H3,(H,34,35)/b12-10+,13-9+,20-11+,22-14+,27-21-/t23-,25+,26+,31+,32+/m1/s1 |
| InChI Key | AZCFRDBOFGFKPT-CDUNGHGCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H44O5 |
| Molecular Weight | 508.70 g/mol |
| Exact Mass | 508.31887450 g/mol |
| Topological Polar Surface Area (TPSA) | 80.70 Ų |
| XlogP | 8.10 |
| Atomic LogP (AlogP) | 7.01 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9922 | 99.22% |
| Caco-2 | - | 0.6906 | 69.06% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8476 | 84.76% |
| OATP2B1 inhibitior | - | 0.7104 | 71.04% |
| OATP1B1 inhibitior | + | 0.7961 | 79.61% |
| OATP1B3 inhibitior | + | 0.8627 | 86.27% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9971 | 99.71% |
| P-glycoprotein inhibitior | + | 0.8602 | 86.02% |
| P-glycoprotein substrate | - | 0.6460 | 64.60% |
| CYP3A4 substrate | + | 0.7197 | 71.97% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9161 | 91.61% |
| CYP3A4 inhibition | - | 0.7282 | 72.82% |
| CYP2C9 inhibition | - | 0.8422 | 84.22% |
| CYP2C19 inhibition | - | 0.9312 | 93.12% |
| CYP2D6 inhibition | - | 0.9591 | 95.91% |
| CYP1A2 inhibition | - | 0.8577 | 85.77% |
| CYP2C8 inhibition | + | 0.4714 | 47.14% |
| CYP inhibitory promiscuity | - | 0.9409 | 94.09% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9420 | 94.20% |
| Carcinogenicity (trinary) | Non-required | 0.6529 | 65.29% |
| Eye corrosion | - | 0.9951 | 99.51% |
| Eye irritation | - | 0.9402 | 94.02% |
| Skin irritation | + | 0.5441 | 54.41% |
| Skin corrosion | - | 0.9719 | 97.19% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7676 | 76.76% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.5997 | 59.97% |
| skin sensitisation | - | 0.6558 | 65.58% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.6526 | 65.26% |
| Acute Oral Toxicity (c) | III | 0.6114 | 61.14% |
| Estrogen receptor binding | + | 0.8373 | 83.73% |
| Androgen receptor binding | + | 0.6407 | 64.07% |
| Thyroid receptor binding | + | 0.7514 | 75.14% |
| Glucocorticoid receptor binding | + | 0.8257 | 82.57% |
| Aromatase binding | + | 0.8008 | 80.08% |
| PPAR gamma | + | 0.7400 | 74.00% |
| Honey bee toxicity | - | 0.7188 | 71.88% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9959 | 99.59% |
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 | 96.51% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.55% | 90.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.96% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.20% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.68% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.44% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.17% | 82.69% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 85.25% | 85.30% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.89% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.22% | 99.23% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 82.86% | 98.10% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.75% | 95.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.35% | 93.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.01% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44584140 |
| LOTUS | LTS0210464 |
| wikiData | Q104921607 |