1-(2-Hydroxypropan-2-yl)-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulene-10,12-diol
| Internal ID | 51570d3a-8f74-44dc-8cd9-a1e87851dfda |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Dolabellane and neodolabellane diterpenoids |
| IUPAC Name | 1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulene-10,12-diol |
| SMILES (Canonical) | CC1CC=CC(CC(C2C(CCC2(C=C1)C)C(C)(C)O)O)(C)O |
| SMILES (Isomeric) | CC1CC=CC(CC(C2C(CCC2(C=C1)C)C(C)(C)O)O)(C)O |
| InChI | InChI=1S/C20H34O3/c1-14-7-6-10-20(5,23)13-16(21)17-15(18(2,3)22)9-12-19(17,4)11-8-14/h6,8,10-11,14-17,21-23H,7,9,12-13H2,1-5H3 |
| InChI Key | CINFXKCUQDROKC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H34O3 |
| Molecular Weight | 322.50 g/mol |
| Exact Mass | 322.25079494 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.44 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 1-(2-Hydroxypropan-2-yl)-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulene-10,12-diol](https://plantaedb.com/storage/docs/compounds/2023/11/6fe5f980-8053-11ee-8baa-4b4b28995d2c.jpg "2D Structure of 1-(2-Hydroxypropan-2-yl)-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulene-10,12-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9893 | 98.93% |
| Caco-2 | + | 0.5246 | 52.46% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.5582 | 55.82% |
| OATP2B1 inhibitior | - | 0.8592 | 85.92% |
| OATP1B1 inhibitior | + | 0.9084 | 90.84% |
| OATP1B3 inhibitior | + | 0.9461 | 94.61% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.5373 | 53.73% |
| P-glycoprotein inhibitior | - | 0.8568 | 85.68% |
| P-glycoprotein substrate | - | 0.6483 | 64.83% |
| CYP3A4 substrate | + | 0.6307 | 63.07% |
| CYP2C9 substrate | - | 0.7657 | 76.57% |
| CYP2D6 substrate | - | 0.7563 | 75.63% |
| CYP3A4 inhibition | - | 0.8980 | 89.80% |
| CYP2C9 inhibition | - | 0.7920 | 79.20% |
| CYP2C19 inhibition | - | 0.8219 | 82.19% |
| CYP2D6 inhibition | - | 0.9519 | 95.19% |
| CYP1A2 inhibition | - | 0.5537 | 55.37% |
| CYP2C8 inhibition | - | 0.7032 | 70.32% |
| CYP inhibitory promiscuity | - | 0.9083 | 90.83% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.5847 | 58.47% |
| Eye corrosion | - | 0.9675 | 96.75% |
| Eye irritation | - | 0.9606 | 96.06% |
| Skin irritation | + | 0.5726 | 57.26% |
| Skin corrosion | - | 0.8849 | 88.49% |
| Ames mutagenesis | - | 0.6770 | 67.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7366 | 73.66% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.5249 | 52.49% |
| skin sensitisation | - | 0.5532 | 55.32% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.7761 | 77.61% |
| Acute Oral Toxicity (c) | III | 0.4450 | 44.50% |
| Estrogen receptor binding | + | 0.7126 | 71.26% |
| Androgen receptor binding | - | 0.5146 | 51.46% |
| Thyroid receptor binding | + | 0.7273 | 72.73% |
| Glucocorticoid receptor binding | + | 0.7078 | 70.78% |
| Aromatase binding | + | 0.5699 | 56.99% |
| PPAR gamma | - | 0.6017 | 60.17% |
| Honey bee toxicity | - | 0.7835 | 78.35% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.7408 | 74.08% |
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 | 98.74% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.15% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.10% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.79% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.89% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.35% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.88% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.35% | 94.45% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.02% | 96.61% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.02% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.31% | 100.00% |
| CHEMBL1980 | Q14524 | Sodium channel protein type V alpha subunit | 82.28% | 92.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.26% | 96.77% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.16% | 96.43% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.52% | 92.94% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 81.13% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.86% | 93.04% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.58% | 95.38% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.23% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 494399 |
| LOTUS | LTS0133594 |
| wikiData | Q104959977 |