21alpha,30-Dihydroxyfriedelane-3-one
| Internal ID | e16abebc-ea4b-43ed-a541-53ffe3910d61 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (4R,4aS,6aS,6aS,6bR,8aS,10R,11S,12aR,14aS,14bS)-10-hydroxy-11-(hydroxymethyl)-4,4a,6a,6b,8a,11,14a-heptamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one |
| SMILES (Canonical) | CC1C(=O)CCC2C1(CCC3C2(CCC4(C3(CCC5(C4CC(C(C5)O)(C)CO)C)C)C)C)C |
| SMILES (Isomeric) | C[C@H]1C(=O)CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@@]([C@@H](C5)O)(C)CO)C)C)C)C)C |
| InChI | InChI=1S/C30H50O3/c1-19-20(32)8-9-21-27(19,4)11-10-22-28(21,5)13-15-30(7)23-16-26(3,18-31)24(33)17-25(23,2)12-14-29(22,30)6/h19,21-24,31,33H,8-18H2,1-7H3/t19-,21+,22-,23+,24+,25-,26-,27+,28-,29+,30-/m0/s1 |
| InChI Key | WPCWBPCUYPDUHP-ACTSAFALSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H50O3 |
| Molecular Weight | 458.70 g/mol |
| Exact Mass | 458.37599545 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 7.60 |
| Atomic LogP (AlogP) | 6.40 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9882 | 98.82% |
| Caco-2 | - | 0.6117 | 61.17% |
| Blood Brain Barrier | + | 0.6885 | 68.85% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6921 | 69.21% |
| OATP2B1 inhibitior | - | 0.5812 | 58.12% |
| OATP1B1 inhibitior | + | 0.9148 | 91.48% |
| OATP1B3 inhibitior | + | 0.9214 | 92.14% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.5684 | 56.84% |
| BSEP inhibitior | + | 0.7399 | 73.99% |
| P-glycoprotein inhibitior | - | 0.7826 | 78.26% |
| P-glycoprotein substrate | - | 0.7256 | 72.56% |
| CYP3A4 substrate | + | 0.6874 | 68.74% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7698 | 76.98% |
| CYP3A4 inhibition | - | 0.7561 | 75.61% |
| CYP2C9 inhibition | - | 0.5943 | 59.43% |
| CYP2C19 inhibition | - | 0.8669 | 86.69% |
| CYP2D6 inhibition | - | 0.9509 | 95.09% |
| CYP1A2 inhibition | - | 0.6566 | 65.66% |
| CYP2C8 inhibition | - | 0.7978 | 79.78% |
| CYP inhibitory promiscuity | - | 0.9279 | 92.79% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6944 | 69.44% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.9224 | 92.24% |
| Skin irritation | - | 0.6219 | 62.19% |
| Skin corrosion | - | 0.9649 | 96.49% |
| Ames mutagenesis | - | 0.7170 | 71.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4707 | 47.07% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.7186 | 71.86% |
| skin sensitisation | - | 0.8494 | 84.94% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.5866 | 58.66% |
| Acute Oral Toxicity (c) | III | 0.7621 | 76.21% |
| Estrogen receptor binding | + | 0.7869 | 78.69% |
| Androgen receptor binding | + | 0.6776 | 67.76% |
| Thyroid receptor binding | + | 0.6202 | 62.02% |
| Glucocorticoid receptor binding | + | 0.7933 | 79.33% |
| Aromatase binding | + | 0.7185 | 71.85% |
| PPAR gamma | + | 0.5526 | 55.26% |
| Honey bee toxicity | - | 0.8378 | 83.78% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.8951 | 89.51% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 92.24% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.64% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.18% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.48% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.07% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.58% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.50% | 96.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.11% | 96.43% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.41% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.77% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.96% | 82.69% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.54% | 96.77% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.10% | 92.94% |
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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| PubChem | 14466315 |
| NPASS | NPC29157 |
| LOTUS | LTS0014323 |
| wikiData | Q105309799 |