9-(Hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-2,10,22,23-tetrol
| Internal ID | 9aa03c05-4626-4675-aced-76b226f539e3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-2,10,22,23-tetrol |
| SMILES (Canonical) | CC1(CC2C34CCC5C6(CCC(C(C6CCC5(C3(CC(C2(C(C1)O)C(O4)O)O)C)C)(C)CO)O)C)C |
| SMILES (Isomeric) | CC1(CC2C34CCC5C6(CCC(C(C6CCC5(C3(CC(C2(C(C1)O)C(O4)O)O)C)C)(C)CO)O)C)C |
| InChI | InChI=1S/C30H50O6/c1-24(2)13-19-29-12-8-18-25(3)10-9-20(32)26(4,16-31)17(25)7-11-27(18,5)28(29,6)15-22(34)30(19,21(33)14-24)23(35)36-29/h17-23,31-35H,7-16H2,1-6H3 |
| InChI Key | DOTHJHKTFCRAKU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H50O6 |
| Molecular Weight | 506.70 g/mol |
| Exact Mass | 506.36073931 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 3.61 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 9-(Hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-2,10,22,23-tetrol](https://plantaedb.com/storage/docs/compounds/2023/11/d03d0880-8619-11ee-a3dc-a93284bb59d3.jpg "2D Structure of 9-(Hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-2,10,22,23-tetrol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9340 | 93.40% |
| Caco-2 | - | 0.6868 | 68.68% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5199 | 51.99% |
| OATP2B1 inhibitior | - | 0.5753 | 57.53% |
| OATP1B1 inhibitior | + | 0.9160 | 91.60% |
| OATP1B3 inhibitior | + | 0.9282 | 92.82% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7109 | 71.09% |
| BSEP inhibitior | + | 0.6458 | 64.58% |
| P-glycoprotein inhibitior | - | 0.6585 | 65.85% |
| P-glycoprotein substrate | - | 0.7035 | 70.35% |
| CYP3A4 substrate | + | 0.6671 | 66.71% |
| CYP2C9 substrate | - | 0.8067 | 80.67% |
| CYP2D6 substrate | - | 0.7756 | 77.56% |
| CYP3A4 inhibition | - | 0.8114 | 81.14% |
| CYP2C9 inhibition | - | 0.7849 | 78.49% |
| CYP2C19 inhibition | - | 0.8562 | 85.62% |
| CYP2D6 inhibition | - | 0.9540 | 95.40% |
| CYP1A2 inhibition | - | 0.8752 | 87.52% |
| CYP2C8 inhibition | - | 0.5939 | 59.39% |
| CYP inhibitory promiscuity | - | 0.8837 | 88.37% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6619 | 66.19% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.8933 | 89.33% |
| Skin irritation | - | 0.6557 | 65.57% |
| Skin corrosion | - | 0.9445 | 94.45% |
| Ames mutagenesis | - | 0.7370 | 73.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6803 | 68.03% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.7061 | 70.61% |
| skin sensitisation | - | 0.8939 | 89.39% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.6630 | 66.30% |
| Acute Oral Toxicity (c) | III | 0.4315 | 43.15% |
| Estrogen receptor binding | + | 0.7488 | 74.88% |
| Androgen receptor binding | + | 0.7508 | 75.08% |
| Thyroid receptor binding | + | 0.6080 | 60.80% |
| Glucocorticoid receptor binding | + | 0.7003 | 70.03% |
| Aromatase binding | + | 0.7212 | 72.12% |
| PPAR gamma | + | 0.5953 | 59.53% |
| Honey bee toxicity | - | 0.7916 | 79.16% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9308 | 93.08% |
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 |
|---|---|---|---|---|
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 93.61% | 87.16% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.62% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.07% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.56% | 96.61% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.73% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.97% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.87% | 90.17% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.71% | 96.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.20% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.62% | 91.11% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.29% | 89.05% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.19% | 91.03% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.07% | 95.93% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.84% | 95.50% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.23% | 95.38% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 82.21% | 97.56% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.53% | 96.38% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 81.13% | 92.98% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.65% | 92.62% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.37% | 82.69% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163077483 |
| LOTUS | LTS0110139 |
| wikiData | Q104986178 |