(3R,6bS,8aS,11R,12aR,12bS)-11-Hydroxymethyl-4,4,6b,8a,11,12b-hexamethyl-1,2,3,4,6b,7,8,8a,9,10,11,12,12a,12b,13,14-hexadecahydro-picen-3-ol
| Internal ID | b6a1f078-19b3-4723-8130-fa144de61a93 |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives > Phenanthrols |
| IUPAC Name | (3R,6aS,6bS,8aS,11R,12aR)-11-(hydroxymethyl)-4,4,6a,6b,8a,11-hexamethyl-2,3,7,8,9,10,12,12a,13,14-decahydro-1H-picen-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H44O2/c1-25(2)21-8-9-22-20(19(21)7-10-24(25)31)11-12-29(6)23-17-26(3,18-30)13-14-27(23,4)15-16-28(22,29)5/h8-9,23-24,30-31H,7,10-18H2,1-6H3/t23-,24-,26-,27-,28-,29+/m1/s1 |
| InChI Key | RLAPPWNRKMRMFF-FHRWRSIDSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C29H44O2 |
| Molecular Weight | 424.70 g/mol |
| Exact Mass | 424.334130642 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 7.40 |
| Atomic LogP (AlogP) | 6.08 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| (3R,6aS,6bS,8aS,11R,12aR)-11-(hydroxymethyl)-4,4,6a,6b,8a,11-hexamethyl-2,3,7,8,9,10,12,12a,13,14-decahydro-1H-picen-3-ol |
| (3R,6bS,8aS,11R,12aR,12bS)-11-Hydroxymethyl-4,4,6b,8a,11,12b-hexamethyl-1,2,3,4,6b,7,8,8a,9,10,11,12,12a,12b,13,14-hexadecahydro-picen-3-ol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9974 | 99.74% |
| Caco-2 | + | 0.7162 | 71.62% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7489 | 74.89% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9073 | 90.73% |
| OATP1B3 inhibitior | + | 0.8191 | 81.91% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7292 | 72.92% |
| BSEP inhibitior | + | 0.8919 | 89.19% |
| P-glycoprotein inhibitior | - | 0.6172 | 61.72% |
| P-glycoprotein substrate | - | 0.6957 | 69.57% |
| CYP3A4 substrate | + | 0.6456 | 64.56% |
| CYP2C9 substrate | - | 0.5764 | 57.64% |
| CYP2D6 substrate | + | 0.3892 | 38.92% |
| CYP3A4 inhibition | - | 0.6558 | 65.58% |
| CYP2C9 inhibition | - | 0.8263 | 82.63% |
| CYP2C19 inhibition | - | 0.7848 | 78.48% |
| CYP2D6 inhibition | - | 0.9396 | 93.96% |
| CYP1A2 inhibition | + | 0.7321 | 73.21% |
| CYP2C8 inhibition | + | 0.5403 | 54.03% |
| CYP inhibitory promiscuity | - | 0.7689 | 76.89% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7600 | 76.00% |
| Carcinogenicity (trinary) | Non-required | 0.7117 | 71.17% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | - | 0.9472 | 94.72% |
| Skin irritation | - | 0.7548 | 75.48% |
| Skin corrosion | - | 0.9745 | 97.45% |
| Ames mutagenesis | - | 0.6570 | 65.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8616 | 86.16% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.6226 | 62.26% |
| skin sensitisation | - | 0.6964 | 69.64% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.7717 | 77.17% |
| Acute Oral Toxicity (c) | III | 0.7863 | 78.63% |
| Estrogen receptor binding | + | 0.8269 | 82.69% |
| Androgen receptor binding | + | 0.6840 | 68.40% |
| Thyroid receptor binding | + | 0.8119 | 81.19% |
| Glucocorticoid receptor binding | + | 0.8282 | 82.82% |
| Aromatase binding | + | 0.7227 | 72.27% |
| PPAR gamma | + | 0.7066 | 70.66% |
| Honey bee toxicity | - | 0.9155 | 91.55% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9688 | 96.88% |
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 | 96.94% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.97% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.37% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.83% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.25% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.14% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.75% | 95.89% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.11% | 93.99% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.60% | 91.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.34% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.00% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.40% | 95.56% |
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