4-(Hydroxymethyl)-8,15-dimethyl-12-methylidene-18-propan-2-ylbicyclo[13.3.0]octadeca-2,4,8-triene-6,17-diol
| Internal ID | b3a98867-48b2-4c6e-b3f6-4ef89294a75f |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives |
| IUPAC Name | 4-(hydroxymethyl)-8,15-dimethyl-12-methylidene-18-propan-2-ylbicyclo[13.3.0]octadeca-2,4,8-triene-6,17-diol |
| SMILES (Canonical) | CC1=CCCC(=C)CCC2(CC(C(C2C=CC(=CC(C1)O)CO)C(C)C)O)C |
| SMILES (Isomeric) | CC1=CCCC(=C)CCC2(CC(C(C2C=CC(=CC(C1)O)CO)C(C)C)O)C |
| InChI | InChI=1S/C25H40O3/c1-17(2)24-22-10-9-20(16-26)14-21(27)13-19(4)8-6-7-18(3)11-12-25(22,5)15-23(24)28/h8-10,14,17,21-24,26-28H,3,6-7,11-13,15-16H2,1-2,4-5H3 |
| InChI Key | INZNBTRIPSMDBL-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) | 60.70 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 4.95 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 4-(Hydroxymethyl)-8,15-dimethyl-12-methylidene-18-propan-2-ylbicyclo[13.3.0]octadeca-2,4,8-triene-6,17-diol](https://plantaedb.com/storage/docs/compounds/2023/11/cb735f30-859e-11ee-bb13-475db927a5f4.jpg "2D Structure of 4-(Hydroxymethyl)-8,15-dimethyl-12-methylidene-18-propan-2-ylbicyclo[13.3.0]octadeca-2,4,8-triene-6,17-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9849 | 98.49% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.5803 | 58.03% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8847 | 88.47% |
| OATP1B3 inhibitior | + | 0.9407 | 94.07% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6885 | 68.85% |
| BSEP inhibitior | + | 0.6118 | 61.18% |
| P-glycoprotein inhibitior | - | 0.6811 | 68.11% |
| P-glycoprotein substrate | + | 0.5552 | 55.52% |
| CYP3A4 substrate | + | 0.6316 | 63.16% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7790 | 77.90% |
| CYP3A4 inhibition | - | 0.7631 | 76.31% |
| CYP2C9 inhibition | - | 0.8817 | 88.17% |
| CYP2C19 inhibition | - | 0.9105 | 91.05% |
| CYP2D6 inhibition | - | 0.9208 | 92.08% |
| CYP1A2 inhibition | - | 0.8745 | 87.45% |
| CYP2C8 inhibition | - | 0.7448 | 74.48% |
| CYP inhibitory promiscuity | - | 0.8662 | 86.62% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6769 | 67.69% |
| Eye corrosion | - | 0.9803 | 98.03% |
| Eye irritation | - | 0.9668 | 96.68% |
| Skin irritation | - | 0.5146 | 51.46% |
| Skin corrosion | - | 0.9599 | 95.99% |
| Ames mutagenesis | - | 0.6937 | 69.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8545 | 85.45% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5074 | 50.74% |
| skin sensitisation | - | 0.5676 | 56.76% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.8044 | 80.44% |
| Acute Oral Toxicity (c) | III | 0.7288 | 72.88% |
| Estrogen receptor binding | + | 0.7720 | 77.20% |
| Androgen receptor binding | - | 0.5344 | 53.44% |
| Thyroid receptor binding | + | 0.6515 | 65.15% |
| Glucocorticoid receptor binding | + | 0.7061 | 70.61% |
| Aromatase binding | + | 0.7271 | 72.71% |
| PPAR gamma | - | 0.4862 | 48.62% |
| Honey bee toxicity | - | 0.8018 | 80.18% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9491 | 94.91% |
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 | 97.48% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.20% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.84% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.69% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.11% | 94.45% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.65% | 97.79% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.22% | 95.89% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 85.57% | 99.43% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.03% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.40% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.31% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.26% | 96.43% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.14% | 100.00% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 83.02% | 97.56% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.05% | 98.03% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 80.36% | 97.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.11% | 94.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73104383 |
| LOTUS | LTS0242125 |
| wikiData | Q104168958 |