(3aR,5aR,9R,10aR)-9-hydroxy-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-2,4,5,9,10,10a-hexahydrocyclohepta[e]indene-3,6-dione
| Internal ID | 97a827b8-47a9-4052-8c16-6772ca8cd8d9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (3aR,5aR,9R,10aR)-9-hydroxy-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-2,4,5,9,10,10a-hexahydrocyclohepta[e]indene-3,6-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H28O4/c1-11(2)13-8-17(24)20(4)6-5-19(3)14(18(13)20)9-15(22)12(10-21)7-16(19)23/h7,11,14-15,21-22H,5-6,8-10H2,1-4H3/t14-,15-,19-,20+/m1/s1 |
| InChI Key | TVTDDLXYCKQWON-IONDEXAJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H28O4 |
| Molecular Weight | 332.40 g/mol |
| Exact Mass | 332.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 2.59 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (3aR,5aR,9R,10aR)-9-hydroxy-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-2,4,5,9,10,10a-hexahydrocyclohepta[e]indene-3,6-dione](https://plantaedb.com/storage/docs/compounds/2023/11/491b0820-8645-11ee-9e6d-1dd43c45700f.jpg "2D Structure of (3aR,5aR,9R,10aR)-9-hydroxy-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-2,4,5,9,10,10a-hexahydrocyclohepta[e]indene-3,6-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9873 | 98.73% |
| Caco-2 | + | 0.7595 | 75.95% |
| Blood Brain Barrier | + | 0.7379 | 73.79% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7796 | 77.96% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8664 | 86.64% |
| OATP1B3 inhibitior | + | 0.9168 | 91.68% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.5896 | 58.96% |
| BSEP inhibitior | - | 0.7036 | 70.36% |
| P-glycoprotein inhibitior | - | 0.8293 | 82.93% |
| P-glycoprotein substrate | - | 0.6822 | 68.22% |
| CYP3A4 substrate | + | 0.5751 | 57.51% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8777 | 87.77% |
| CYP3A4 inhibition | - | 0.8468 | 84.68% |
| CYP2C9 inhibition | - | 0.6488 | 64.88% |
| CYP2C19 inhibition | - | 0.9115 | 91.15% |
| CYP2D6 inhibition | - | 0.9408 | 94.08% |
| CYP1A2 inhibition | - | 0.8883 | 88.83% |
| CYP2C8 inhibition | - | 0.9151 | 91.51% |
| CYP inhibitory promiscuity | - | 0.8930 | 89.30% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.7135 | 71.35% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.9162 | 91.62% |
| Skin irritation | + | 0.4901 | 49.01% |
| Skin corrosion | - | 0.9515 | 95.15% |
| Ames mutagenesis | - | 0.7354 | 73.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5123 | 51.23% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.5807 | 58.07% |
| skin sensitisation | - | 0.8605 | 86.05% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.7338 | 73.38% |
| Acute Oral Toxicity (c) | III | 0.5986 | 59.86% |
| Estrogen receptor binding | - | 0.5252 | 52.52% |
| Androgen receptor binding | + | 0.6300 | 63.00% |
| Thyroid receptor binding | + | 0.6913 | 69.13% |
| Glucocorticoid receptor binding | + | 0.8423 | 84.23% |
| Aromatase binding | + | 0.5274 | 52.74% |
| PPAR gamma | - | 0.7018 | 70.18% |
| Honey bee toxicity | - | 0.8193 | 81.93% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9798 | 97.98% |
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 | 95.97% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.69% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.38% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.89% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.27% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.56% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.47% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.89% | 94.45% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 88.74% | 98.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.31% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.81% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.54% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.28% | 93.56% |
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 | 163106089 |
| LOTUS | LTS0113829 |
| wikiData | Q105265535 |