(1'R,2'S,4'S,5'S)-2'-(hydroxymethyl)-1',2',4',5',7'-pentamethylspiro[cyclopropane-1,6'-indene]-1',4',5'-triol
| Internal ID | acfb649d-6c29-482e-9d48-ec362392574a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Illudanes and illudins |
| IUPAC Name | (1'R,2'S,4'S,5'S)-2'-(hydroxymethyl)-1',2',4',5',7'-pentamethylspiro[cyclopropane-1,6'-indene]-1',4',5'-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H26O4/c1-10-12-11(8-13(2,9-18)15(12,4)20)14(3,19)16(5,21)17(10)6-7-17/h8,18-21H,6-7,9H2,1-5H3/t13-,14-,15+,16+/m0/s1 |
| InChI Key | YIYOYAZGAGODJR-CAOSSQGBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H26O4 |
| Molecular Weight | 294.40 g/mol |
| Exact Mass | 294.18310931 g/mol |
| Topological Polar Surface Area (TPSA) | 80.90 Ų |
| XlogP | -0.30 |
| Atomic LogP (AlogP) | 1.29 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1'R,2'S,4'S,5'S)-2'-(hydroxymethyl)-1',2',4',5',7'-pentamethylspiro[cyclopropane-1,6'-indene]-1',4',5'-triol](https://plantaedb.com/storage/docs/compounds/2023/11/2b178cd0-84d8-11ee-84b0-5912eb546baf.jpg "2D Structure of (1'R,2'S,4'S,5'S)-2'-(hydroxymethyl)-1',2',4',5',7'-pentamethylspiro[cyclopropane-1,6'-indene]-1',4',5'-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9549 | 95.49% |
| Caco-2 | + | 0.6853 | 68.53% |
| Blood Brain Barrier | + | 0.6785 | 67.85% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.4969 | 49.69% |
| OATP2B1 inhibitior | - | 0.8521 | 85.21% |
| OATP1B1 inhibitior | + | 0.9216 | 92.16% |
| OATP1B3 inhibitior | + | 0.9226 | 92.26% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7317 | 73.17% |
| BSEP inhibitior | - | 0.7682 | 76.82% |
| P-glycoprotein inhibitior | - | 0.9188 | 91.88% |
| P-glycoprotein substrate | - | 0.8490 | 84.90% |
| CYP3A4 substrate | + | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.6015 | 60.15% |
| CYP2D6 substrate | - | 0.7986 | 79.86% |
| CYP3A4 inhibition | - | 0.8719 | 87.19% |
| CYP2C9 inhibition | - | 0.7382 | 73.82% |
| CYP2C19 inhibition | - | 0.8241 | 82.41% |
| CYP2D6 inhibition | - | 0.8966 | 89.66% |
| CYP1A2 inhibition | - | 0.6794 | 67.94% |
| CYP2C8 inhibition | - | 0.8776 | 87.76% |
| CYP inhibitory promiscuity | - | 0.7226 | 72.26% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6616 | 66.16% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | + | 0.6845 | 68.45% |
| Skin irritation | - | 0.6320 | 63.20% |
| Skin corrosion | - | 0.9328 | 93.28% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5188 | 51.88% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.6649 | 66.49% |
| skin sensitisation | - | 0.8021 | 80.21% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.6191 | 61.91% |
| Estrogen receptor binding | - | 0.6005 | 60.05% |
| Androgen receptor binding | + | 0.6540 | 65.40% |
| Thyroid receptor binding | + | 0.5305 | 53.05% |
| Glucocorticoid receptor binding | - | 0.5092 | 50.92% |
| Aromatase binding | - | 0.5062 | 50.62% |
| PPAR gamma | - | 0.7704 | 77.04% |
| Honey bee toxicity | - | 0.9168 | 91.68% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9194 | 91.94% |
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 | 92.82% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.44% | 89.63% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 88.04% | 90.24% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.63% | 94.75% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.30% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.41% | 97.25% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.53% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.49% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162849404 |
| LOTUS | LTS0009683 |
| wikiData | Q105349125 |