(2R,4S,4aR,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4,4a,6a,6a,9,14a-heptamethyl-1,2,4,5,6,13,14,14b-octahydropicene-3,8-dione
| Internal ID | 0d4e86f4-008a-4403-aaf3-d4dae9d71e69 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | (2R,4S,4aR,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4,4a,6a,6a,9,14a-heptamethyl-1,2,4,5,6,13,14,14b-octahydropicene-3,8-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H38O4/c1-15-12-21-26(4,17(3)24(15)32)8-10-29(7)22-14-19(30)23-16(2)25(33)20(31)13-18(23)27(22,5)9-11-28(21,29)6/h13-15,17,21,31,33H,8-12H2,1-7H3/t15-,17-,21-,26+,27+,28+,29-/m1/s1 |
| InChI Key | FCVJAQXVBOZUAM-YJAKAGOLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H38O4 |
| Molecular Weight | 450.60 g/mol |
| Exact Mass | 450.27700969 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 6.60 |
| Atomic LogP (AlogP) | 6.25 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9938 | 99.38% |
| Caco-2 | + | 0.5820 | 58.20% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8534 | 85.34% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8252 | 82.52% |
| OATP1B3 inhibitior | + | 0.9341 | 93.41% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.8814 | 88.14% |
| P-glycoprotein inhibitior | - | 0.4794 | 47.94% |
| P-glycoprotein substrate | - | 0.6121 | 61.21% |
| CYP3A4 substrate | + | 0.6932 | 69.32% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | - | 0.8465 | 84.65% |
| CYP3A4 inhibition | - | 0.7882 | 78.82% |
| CYP2C9 inhibition | - | 0.6981 | 69.81% |
| CYP2C19 inhibition | - | 0.7637 | 76.37% |
| CYP2D6 inhibition | - | 0.8755 | 87.55% |
| CYP1A2 inhibition | + | 0.6678 | 66.78% |
| CYP2C8 inhibition | + | 0.5839 | 58.39% |
| CYP inhibitory promiscuity | - | 0.8247 | 82.47% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5917 | 59.17% |
| Eye corrosion | - | 0.9923 | 99.23% |
| Eye irritation | - | 0.8962 | 89.62% |
| Skin irritation | - | 0.5625 | 56.25% |
| Skin corrosion | - | 0.9370 | 93.70% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7710 | 77.10% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5156 | 51.56% |
| skin sensitisation | - | 0.6910 | 69.10% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.7926 | 79.26% |
| Acute Oral Toxicity (c) | III | 0.5418 | 54.18% |
| Estrogen receptor binding | + | 0.8169 | 81.69% |
| Androgen receptor binding | + | 0.7676 | 76.76% |
| Thyroid receptor binding | + | 0.7269 | 72.69% |
| Glucocorticoid receptor binding | + | 0.8177 | 81.77% |
| Aromatase binding | + | 0.8246 | 82.46% |
| PPAR gamma | + | 0.6952 | 69.52% |
| Honey bee toxicity | - | 0.8119 | 81.19% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.40% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 94.70% | 96.38% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 93.44% | 95.52% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.08% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.67% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 92.52% | 92.94% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.21% | 91.49% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.14% | 82.69% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 90.43% | 93.99% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.74% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.49% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.95% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.92% | 100.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 85.61% | 85.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.41% | 99.15% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 84.21% | 82.38% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.11% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.79% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.42% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.59% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.22% | 86.33% |
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 | 162869274 |
| LOTUS | LTS0041122 |
| wikiData | Q104993393 |