8'-(Hydroxymethyl)-1',3,4'-trimethyl-5-(2-methylprop-1-enyl)spiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradec-8-ene]-4'-ol
| Internal ID | 3c8dbb56-f31e-458d-b5b6-ba6db0c93bd4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Ophiobolane sesterterpenoids |
| IUPAC Name | 8'-(hydroxymethyl)-1',3,4'-trimethyl-5-(2-methylprop-1-enyl)spiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradec-8-ene]-4'-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H40O3/c1-16(2)12-19-13-17(3)25(28-19)11-10-23(4)14-21-20(8-9-24(21,5)27)18(15-26)6-7-22(23)25/h6,12,17,19-22,26-27H,7-11,13-15H2,1-5H3 |
| InChI Key | WPXFKHCSNMMBKO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H40O3 |
| Molecular Weight | 388.60 g/mol |
| Exact Mass | 388.29774513 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 5.02 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 8'-(Hydroxymethyl)-1',3,4'-trimethyl-5-(2-methylprop-1-enyl)spiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradec-8-ene]-4'-ol](https://plantaedb.com/storage/docs/compounds/2023/11/55ed6200-869e-11ee-b011-81cf492f2bed.jpg "2D Structure of 8'-(Hydroxymethyl)-1',3,4'-trimethyl-5-(2-methylprop-1-enyl)spiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradec-8-ene]-4'-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9929 | 99.29% |
| Caco-2 | + | 0.5435 | 54.35% |
| Blood Brain Barrier | + | 0.5385 | 53.85% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5081 | 50.81% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8968 | 89.68% |
| OATP1B3 inhibitior | + | 0.9702 | 97.02% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6083 | 60.83% |
| BSEP inhibitior | - | 0.5086 | 50.86% |
| P-glycoprotein inhibitior | - | 0.7748 | 77.48% |
| P-glycoprotein substrate | - | 0.5102 | 51.02% |
| CYP3A4 substrate | + | 0.6648 | 66.48% |
| CYP2C9 substrate | - | 0.5808 | 58.08% |
| CYP2D6 substrate | - | 0.7646 | 76.46% |
| CYP3A4 inhibition | - | 0.5778 | 57.78% |
| CYP2C9 inhibition | - | 0.8155 | 81.55% |
| CYP2C19 inhibition | - | 0.8486 | 84.86% |
| CYP2D6 inhibition | - | 0.9104 | 91.04% |
| CYP1A2 inhibition | - | 0.7952 | 79.52% |
| CYP2C8 inhibition | + | 0.5803 | 58.03% |
| CYP inhibitory promiscuity | - | 0.7661 | 76.61% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5919 | 59.19% |
| Eye corrosion | - | 0.9811 | 98.11% |
| Eye irritation | - | 0.9513 | 95.13% |
| Skin irritation | - | 0.6683 | 66.83% |
| Skin corrosion | - | 0.9527 | 95.27% |
| Ames mutagenesis | - | 0.7524 | 75.24% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7008 | 70.08% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.6327 | 63.27% |
| skin sensitisation | - | 0.6869 | 68.69% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.5727 | 57.27% |
| Acute Oral Toxicity (c) | III | 0.6769 | 67.69% |
| Estrogen receptor binding | + | 0.8449 | 84.49% |
| Androgen receptor binding | + | 0.5939 | 59.39% |
| Thyroid receptor binding | + | 0.7289 | 72.89% |
| Glucocorticoid receptor binding | + | 0.8090 | 80.90% |
| Aromatase binding | + | 0.6781 | 67.81% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.7651 | 76.51% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.8034 | 80.34% |
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 | 97.84% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.57% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.10% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.93% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.15% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.05% | 95.93% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.01% | 97.79% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.31% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.70% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.99% | 94.45% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.25% | 96.61% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.37% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.27% | 95.50% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.99% | 95.38% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.17% | 89.62% |
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 | 162855712 |
| LOTUS | LTS0257944 |
| wikiData | Q104200512 |