(4aR,6aS,6bS,8R,8aS,12aS,14bS)-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,12a,13,14-dodecahydro-1H-picen-3-one
| Internal ID | a632b5fe-71dc-4d61-b05c-4a600b6edd24 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives |
| IUPAC Name | (4aR,6aS,6bS,8R,8aS,12aS,14bS)-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,12a,13,14-dodecahydro-1H-picen-3-one |
| SMILES (Canonical) | CC1(CCC2(C(C1)C3(CCC4=C(C3(CC2O)C)CCC5C4(CCC(=O)C5(C)C)C)C)C)C |
| SMILES (Isomeric) | C[C@]12CCC(=O)C([C@@H]1CCC3=C2CC[C@@]4([C@@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C)O)C)C)(C)C |
| InChI | InChI=1S/C30H48O2/c1-25(2)15-16-28(6)22(17-25)29(7)14-11-19-20(30(29,8)18-24(28)32)9-10-21-26(3,4)23(31)12-13-27(19,21)5/h21-22,24,32H,9-18H2,1-8H3/t21-,22+,24+,27+,28-,29-,30+/m0/s1 |
| InChI Key | LDRHXFKRFCXYGU-VFJCTVDLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H48O2 |
| Molecular Weight | 440.70 g/mol |
| Exact Mass | 440.365430770 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 7.00 |
| Atomic LogP (AlogP) | 7.49 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6915 | 69.15% |
| 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 | + | 0.8522 | 85.22% |
| OATP1B3 inhibitior | + | 0.9783 | 97.83% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9239 | 92.39% |
| P-glycoprotein inhibitior | - | 0.6980 | 69.80% |
| P-glycoprotein substrate | - | 0.8401 | 84.01% |
| CYP3A4 substrate | + | 0.6472 | 64.72% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7781 | 77.81% |
| 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 | - | 0.5958 | 59.58% |
| CYP inhibitory promiscuity | - | 0.8677 | 86.77% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5377 | 53.77% |
| Eye corrosion | - | 0.9923 | 99.23% |
| Eye irritation | - | 0.8769 | 87.69% |
| Skin irritation | + | 0.6366 | 63.66% |
| Skin corrosion | - | 0.9695 | 96.95% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4138 | 41.38% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.7125 | 71.25% |
| skin sensitisation | + | 0.5901 | 59.01% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.5609 | 56.09% |
| Acute Oral Toxicity (c) | III | 0.8694 | 86.94% |
| Estrogen receptor binding | + | 0.7765 | 77.65% |
| Androgen receptor binding | + | 0.6499 | 64.99% |
| Thyroid receptor binding | + | 0.7378 | 73.78% |
| Glucocorticoid receptor binding | + | 0.8168 | 81.68% |
| Aromatase binding | + | 0.7159 | 71.59% |
| PPAR gamma | + | 0.6391 | 63.91% |
| Honey bee toxicity | - | 0.8675 | 86.75% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 90.33% | 95.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.24% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.21% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.00% | 82.69% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.43% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.49% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.26% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.74% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.55% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.23% | 96.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.29% | 93.03% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.97% | 94.75% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.25% | 96.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.20% | 94.45% |
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 | 163098759 |
| LOTUS | LTS0114637 |
| wikiData | Q105150344 |