(3R,3aR,5aR,9R,10aS)-3,9-dihydroxy-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-3,4,5,9,10,10a-hexahydro-2H-cyclohepta[e]inden-6-one
| Internal ID | a028f80b-dac3-4d19-8847-4c98c002f7a1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (3R,3aR,5aR,9R,10aS)-3,9-dihydroxy-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-3,4,5,9,10,10a-hexahydro-2H-cyclohepta[e]inden-6-one |
| SMILES (Canonical) | CC(C)C1=C2C3CC(C(=CC(=O)C3(CCC2(C(C1)O)C)C)CO)O |
| SMILES (Isomeric) | CC(C)C1=C2[C@@H]3C[C@H](C(=CC(=O)[C@@]3(CC[C@]2([C@@H](C1)O)C)C)CO)O |
| InChI | InChI=1S/C20H30O4/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/h7,11,14-15,17,21-22,24H,5-6,8-10H2,1-4H3/t14-,15+,17+,19+,20-/m0/s1 |
| InChI Key | YEHJDRIYGMBBHB-DBSUQTKJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O4 |
| Molecular Weight | 334.40 g/mol |
| Exact Mass | 334.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 2.38 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (3R,3aR,5aR,9R,10aS)-3,9-dihydroxy-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-3,4,5,9,10,10a-hexahydro-2H-cyclohepta[e]inden-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/e1d332c0-871b-11ee-9033-376ae2c9c472.jpg "2D Structure of (3R,3aR,5aR,9R,10aS)-3,9-dihydroxy-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-3,4,5,9,10,10a-hexahydro-2H-cyclohepta[e]inden-6-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9902 | 99.02% |
| Caco-2 | + | 0.7687 | 76.87% |
| Blood Brain Barrier | + | 0.6491 | 64.91% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7147 | 71.47% |
| OATP2B1 inhibitior | - | 0.8669 | 86.69% |
| OATP1B1 inhibitior | + | 0.8804 | 88.04% |
| OATP1B3 inhibitior | + | 0.8997 | 89.97% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.5761 | 57.61% |
| BSEP inhibitior | - | 0.6550 | 65.50% |
| P-glycoprotein inhibitior | - | 0.8222 | 82.22% |
| P-glycoprotein substrate | - | 0.6912 | 69.12% |
| CYP3A4 substrate | + | 0.5746 | 57.46% |
| CYP2C9 substrate | - | 0.8170 | 81.70% |
| CYP2D6 substrate | - | 0.8797 | 87.97% |
| CYP3A4 inhibition | - | 0.8968 | 89.68% |
| CYP2C9 inhibition | - | 0.6685 | 66.85% |
| CYP2C19 inhibition | - | 0.8945 | 89.45% |
| CYP2D6 inhibition | - | 0.9372 | 93.72% |
| CYP1A2 inhibition | - | 0.8591 | 85.91% |
| CYP2C8 inhibition | - | 0.9151 | 91.51% |
| CYP inhibitory promiscuity | - | 0.8603 | 86.03% |
| UGT catelyzed | - | 0.5638 | 56.38% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6874 | 68.74% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.9135 | 91.35% |
| Skin irritation | - | 0.5228 | 52.28% |
| Skin corrosion | - | 0.9563 | 95.63% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5589 | 55.89% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.5411 | 54.11% |
| skin sensitisation | - | 0.8336 | 83.36% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.7029 | 70.29% |
| Acute Oral Toxicity (c) | III | 0.6344 | 63.44% |
| Estrogen receptor binding | + | 0.6610 | 66.10% |
| Androgen receptor binding | + | 0.6428 | 64.28% |
| Thyroid receptor binding | + | 0.6880 | 68.80% |
| Glucocorticoid receptor binding | + | 0.7800 | 78.00% |
| Aromatase binding | + | 0.5730 | 57.30% |
| PPAR gamma | - | 0.7623 | 76.23% |
| Honey bee toxicity | - | 0.8068 | 80.68% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9709 | 97.09% |
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 | 96.76% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.49% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.50% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.94% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.56% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.39% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.50% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.62% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.16% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.33% | 93.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.37% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.03% | 95.89% |
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 | 162878475 |
| LOTUS | LTS0110007 |
| wikiData | Q105347236 |