3-(Hydroxymethyl)-3,7a-dimethyl-4-methylidene-1,2,3a,3b,5,6,6a,7-octahydrocyclopenta[a]pentalen-5-ol
| Internal ID | 02735ba2-642d-45e3-b5fe-05bf32e99a8d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Triquinane sesquiterpenoids > Linear triquinanes > Capnellane and isocapnellane sesquiterpenoids |
| IUPAC Name | 3-(hydroxymethyl)-3,7a-dimethyl-4-methylidene-1,2,3a,3b,5,6,6a,7-octahydrocyclopenta[a]pentalen-5-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24O2/c1-9-11(17)6-10-7-14(2)4-5-15(3,8-16)13(14)12(9)10/h10-13,16-17H,1,4-8H2,2-3H3 |
| InChI Key | NAKBMNLPWOICPI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24O2 |
| Molecular Weight | 236.35 g/mol |
| Exact Mass | 236.177630004 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.36 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 3-(Hydroxymethyl)-3,7a-dimethyl-4-methylidene-1,2,3a,3b,5,6,6a,7-octahydrocyclopenta[a]pentalen-5-ol](https://plantaedb.com/storage/docs/compounds/2023/11/3-hydroxymethyl-37a-dimethyl-4-methylidene-123a3b566a7-octahydrocyclopentaapentalen-5-ol.jpg "2D Structure of 3-(Hydroxymethyl)-3,7a-dimethyl-4-methylidene-1,2,3a,3b,5,6,6a,7-octahydrocyclopenta[a]pentalen-5-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9938 | 99.38% |
| Caco-2 | + | 0.7128 | 71.28% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.6252 | 62.52% |
| OATP2B1 inhibitior | - | 0.8472 | 84.72% |
| OATP1B1 inhibitior | + | 0.9119 | 91.19% |
| OATP1B3 inhibitior | + | 0.9700 | 97.00% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6955 | 69.55% |
| BSEP inhibitior | - | 0.9605 | 96.05% |
| P-glycoprotein inhibitior | - | 0.9297 | 92.97% |
| P-glycoprotein substrate | - | 0.6568 | 65.68% |
| CYP3A4 substrate | + | 0.5415 | 54.15% |
| CYP2C9 substrate | - | 0.6284 | 62.84% |
| CYP2D6 substrate | - | 0.7222 | 72.22% |
| CYP3A4 inhibition | - | 0.7991 | 79.91% |
| CYP2C9 inhibition | - | 0.8958 | 89.58% |
| CYP2C19 inhibition | - | 0.8823 | 88.23% |
| CYP2D6 inhibition | - | 0.9207 | 92.07% |
| CYP1A2 inhibition | - | 0.7635 | 76.35% |
| CYP2C8 inhibition | - | 0.8714 | 87.14% |
| CYP inhibitory promiscuity | - | 0.8305 | 83.05% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6221 | 62.21% |
| Eye corrosion | - | 0.9813 | 98.13% |
| Eye irritation | - | 0.5000 | 50.00% |
| Skin irritation | - | 0.6312 | 63.12% |
| Skin corrosion | - | 0.9579 | 95.79% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5537 | 55.37% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.5549 | 55.49% |
| skin sensitisation | - | 0.6285 | 62.85% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.6506 | 65.06% |
| Acute Oral Toxicity (c) | III | 0.7615 | 76.15% |
| Estrogen receptor binding | - | 0.5705 | 57.05% |
| Androgen receptor binding | + | 0.5968 | 59.68% |
| Thyroid receptor binding | - | 0.5707 | 57.07% |
| Glucocorticoid receptor binding | + | 0.5611 | 56.11% |
| Aromatase binding | - | 0.6069 | 60.69% |
| PPAR gamma | - | 0.7563 | 75.63% |
| Honey bee toxicity | - | 0.8843 | 88.43% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9311 | 93.11% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.32% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.53% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.07% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.65% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.00% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.16% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.90% | 96.95% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.02% | 96.61% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.93% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.98% | 95.93% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.81% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.95% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74336758 |
| LOTUS | LTS0109444 |
| wikiData | Q105176358 |