10-hydroxy-2,2,9,9,12a,14a-hexamethyl-3,4,5,6a,6b,7,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picene-4a-carbaldehyde
| Internal ID | 2076be03-fe2a-4533-8e80-9c531d8ebd3e |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives |
| IUPAC Name | 10-hydroxy-2,2,9,9,12a,14a-hexamethyl-3,4,5,6a,6b,7,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picene-4a-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H46O2/c1-25(2)15-16-29(18-30)14-10-21-19-7-8-22-26(3,4)24(31)11-13-27(22,5)20(19)9-12-28(21,6)23(29)17-25/h10,18-20,22-24,31H,7-9,11-17H2,1-6H3 |
| InChI Key | RHBOPTJMQZOWFF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H46O2 |
| Molecular Weight | 426.70 g/mol |
| Exact Mass | 426.349780706 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 7.20 |
| Atomic LogP (AlogP) | 6.96 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5113 | 51.13% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7920 | 79.20% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8885 | 88.85% |
| OATP1B3 inhibitior | + | 0.9783 | 97.83% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.8985 | 89.85% |
| P-glycoprotein inhibitior | - | 0.6406 | 64.06% |
| P-glycoprotein substrate | - | 0.8415 | 84.15% |
| CYP3A4 substrate | + | 0.6733 | 67.33% |
| CYP2C9 substrate | - | 0.6284 | 62.84% |
| CYP2D6 substrate | - | 0.7083 | 70.83% |
| CYP3A4 inhibition | - | 0.8616 | 86.16% |
| CYP2C9 inhibition | - | 0.8489 | 84.89% |
| CYP2C19 inhibition | - | 0.6209 | 62.09% |
| CYP2D6 inhibition | - | 0.9425 | 94.25% |
| CYP1A2 inhibition | - | 0.8874 | 88.74% |
| CYP2C8 inhibition | - | 0.5743 | 57.43% |
| CYP inhibitory promiscuity | - | 0.8677 | 86.77% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5377 | 53.77% |
| Eye corrosion | - | 0.9923 | 99.23% |
| Eye irritation | - | 0.9518 | 95.18% |
| Skin irritation | + | 0.6366 | 63.66% |
| Skin corrosion | - | 0.9695 | 96.95% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6422 | 64.22% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | + | 0.5901 | 59.01% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.8032 | 80.32% |
| Acute Oral Toxicity (c) | III | 0.8694 | 86.94% |
| Estrogen receptor binding | + | 0.9042 | 90.42% |
| Androgen receptor binding | + | 0.6915 | 69.15% |
| Thyroid receptor binding | + | 0.6721 | 67.21% |
| Glucocorticoid receptor binding | + | 0.8772 | 87.72% |
| Aromatase binding | + | 0.7096 | 70.96% |
| PPAR gamma | + | 0.5207 | 52.07% |
| Honey bee toxicity | - | 0.8233 | 82.33% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9881 | 98.81% |
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 | 94.42% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.33% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.74% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.61% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.71% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.12% | 96.61% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.83% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.01% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.62% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.19% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.39% | 90.17% |
| CHEMBL240 | Q12809 | HERG | 80.25% | 89.76% |
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compound!
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