24-Methylenelanost-8-ene-3beta,22-diol
| Internal ID | 6d3a14ed-83fd-4637-92c4-97dfffc170c1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3S,5R,10S,13R,14R,17R)-17-[(2S,3R)-3-hydroxy-6-methyl-5-methylideneheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | CC(C)C(=C)CC(C(C)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C)O |
| SMILES (Isomeric) | C[C@@H]([C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)[C@@H](CC(=C)C(C)C)O |
| InChI | InChI=1S/C31H52O2/c1-19(2)20(3)18-25(32)21(4)22-12-16-31(9)24-10-11-26-28(5,6)27(33)14-15-29(26,7)23(24)13-17-30(22,31)8/h19,21-22,25-27,32-33H,3,10-18H2,1-2,4-9H3/t21-,22+,25+,26-,27-,29+,30+,31-/m0/s1 |
| InChI Key | MUAAHBHDDFOPCS-RYDGGTMASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H52O2 |
| Molecular Weight | 456.70 g/mol |
| Exact Mass | 456.396730897 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 8.30 |
| Atomic LogP (AlogP) | 7.70 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9971 | 99.71% |
| Caco-2 | + | 0.5898 | 58.98% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5311 | 53.11% |
| OATP2B1 inhibitior | - | 0.7174 | 71.74% |
| OATP1B1 inhibitior | + | 0.8825 | 88.25% |
| OATP1B3 inhibitior | + | 0.9226 | 92.26% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.6026 | 60.26% |
| P-glycoprotein inhibitior | - | 0.5857 | 58.57% |
| P-glycoprotein substrate | - | 0.7387 | 73.87% |
| CYP3A4 substrate | + | 0.6007 | 60.07% |
| CYP2C9 substrate | - | 0.6499 | 64.99% |
| CYP2D6 substrate | - | 0.6843 | 68.43% |
| CYP3A4 inhibition | - | 0.8480 | 84.80% |
| CYP2C9 inhibition | - | 0.9190 | 91.90% |
| CYP2C19 inhibition | - | 0.7714 | 77.14% |
| CYP2D6 inhibition | - | 0.9405 | 94.05% |
| CYP1A2 inhibition | - | 0.8936 | 89.36% |
| CYP2C8 inhibition | - | 0.5692 | 56.92% |
| CYP inhibitory promiscuity | - | 0.5587 | 55.87% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6223 | 62.23% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | - | 0.9068 | 90.68% |
| Skin irritation | + | 0.5158 | 51.58% |
| Skin corrosion | - | 0.9500 | 95.00% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3832 | 38.32% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | + | 0.4908 | 49.08% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.6260 | 62.60% |
| Acute Oral Toxicity (c) | III | 0.5414 | 54.14% |
| Estrogen receptor binding | + | 0.7486 | 74.86% |
| Androgen receptor binding | + | 0.7698 | 76.98% |
| Thyroid receptor binding | + | 0.6849 | 68.49% |
| Glucocorticoid receptor binding | + | 0.8000 | 80.00% |
| Aromatase binding | + | 0.6821 | 68.21% |
| PPAR gamma | + | 0.5943 | 59.43% |
| Honey bee toxicity | - | 0.8045 | 80.45% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9937 | 99.37% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.11% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.45% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.86% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.74% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.73% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.54% | 90.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.75% | 95.93% |
| CHEMBL240 | Q12809 | HERG | 88.00% | 89.76% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.50% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.55% | 95.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.20% | 92.62% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.00% | 89.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.89% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.16% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.55% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 102507972 |
| LOTUS | LTS0175197 |
| wikiData | Q105172014 |