CID 4450096
| Internal ID | 10f6fd50-312c-4ff0-8dd1-099f128f9d1d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 10-hydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-23-one |
| SMILES (Canonical) | CC1CCC23CCC4(C5(CCC6C(C(CCC6(C5C=CC4(C2C1C)OC3=O)C)O)(C)C)C)C |
| SMILES (Isomeric) | CC1CCC23CCC4(C5(CCC6C(C(CCC6(C5C=CC4(C2C1C)OC3=O)C)O)(C)C)C)C |
| InChI | InChI=1S/C30H46O3/c1-18-8-14-29-17-16-28(7)27(6)13-9-20-25(3,4)22(31)11-12-26(20,5)21(27)10-15-30(28,33-24(29)32)23(29)19(18)2/h10,15,18-23,31H,8-9,11-14,16-17H2,1-7H3 |
| InChI Key | UVBLDLGZDSGCSN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H46O3 |
| Molecular Weight | 454.70 g/mol |
| Exact Mass | 454.34469533 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 7.20 |
| Atomic LogP (AlogP) | 6.54 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| 35959-05-8 |
| CHEBI:181993 |
| A874489 |
| 10-Hydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-23-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9952 | 99.52% |
| Caco-2 | + | 0.5277 | 52.77% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7188 | 71.88% |
| OATP2B1 inhibitior | - | 0.8604 | 86.04% |
| OATP1B1 inhibitior | + | 0.9413 | 94.13% |
| OATP1B3 inhibitior | + | 0.9480 | 94.80% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | + | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.8962 | 89.62% |
| P-glycoprotein inhibitior | - | 0.6546 | 65.46% |
| P-glycoprotein substrate | - | 0.7305 | 73.05% |
| CYP3A4 substrate | + | 0.7066 | 70.66% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7903 | 79.03% |
| CYP3A4 inhibition | - | 0.6706 | 67.06% |
| CYP2C9 inhibition | - | 0.8121 | 81.21% |
| CYP2C19 inhibition | - | 0.6783 | 67.83% |
| CYP2D6 inhibition | - | 0.9596 | 95.96% |
| CYP1A2 inhibition | - | 0.8049 | 80.49% |
| CYP2C8 inhibition | - | 0.6558 | 65.58% |
| CYP inhibitory promiscuity | - | 0.9362 | 93.62% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6128 | 61.28% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.9515 | 95.15% |
| Skin irritation | + | 0.5601 | 56.01% |
| Skin corrosion | - | 0.9053 | 90.53% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6966 | 69.66% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.5235 | 52.35% |
| skin sensitisation | - | 0.6978 | 69.78% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.7255 | 72.55% |
| Acute Oral Toxicity (c) | III | 0.5350 | 53.50% |
| Estrogen receptor binding | + | 0.7815 | 78.15% |
| Androgen receptor binding | + | 0.7600 | 76.00% |
| Thyroid receptor binding | + | 0.6589 | 65.89% |
| Glucocorticoid receptor binding | + | 0.8713 | 87.13% |
| Aromatase binding | + | 0.7777 | 77.77% |
| PPAR gamma | + | 0.5959 | 59.59% |
| Honey bee toxicity | - | 0.8154 | 81.54% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9898 | 98.98% |
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 | 93.62% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.53% | 82.69% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.96% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.09% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.42% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.21% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.14% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.94% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.90% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.74% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.70% | 96.43% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.83% | 99.23% |
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 | 4450096 |
| LOTUS | LTS0227705 |
| wikiData | Q105279731 |