(3S,4aR,6aR,6bS,8S,8aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicene-3,8-diol
| Internal ID | 29fb48fe-63b5-4d90-8f10-fdf0d9599e3d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3S,4aR,6aR,6bS,8S,8aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicene-3,8-diol |
| SMILES (Canonical) | CC1(CCC2(C(CC3(C(=C2C1)CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C)O)CO)C |
| SMILES (Isomeric) | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CCC4=C5CC(CC[C@@]5([C@H](C[C@]43C)O)CO)(C)C)C)(C)C)O |
| InChI | InChI=1S/C30H50O3/c1-25(2)14-15-30(18-31)20(16-25)19-8-9-22-27(5)12-11-23(32)26(3,4)21(27)10-13-28(22,6)29(19,7)17-24(30)33/h21-24,31-33H,8-18H2,1-7H3/t21-,22+,23-,24-,27-,28+,29+,30+/m0/s1 |
| InChI Key | IHSVJVUGVFXDPE-WTNJYQGSSA-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) | 60.70 Ų |
| XlogP | 6.70 |
| Atomic LogP (AlogP) | 6.26 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| 26540-64-7 |
| Olean-13(18)-ene-3,16,28-triol, (3I(2),16I(2))- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9920 | 99.20% |
| Caco-2 | + | 0.5495 | 54.95% |
| Blood Brain Barrier | + | 0.7135 | 71.35% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6202 | 62.02% |
| OATP2B1 inhibitior | - | 0.7214 | 72.14% |
| OATP1B1 inhibitior | + | 0.8969 | 89.69% |
| OATP1B3 inhibitior | + | 0.9038 | 90.38% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6309 | 63.09% |
| BSEP inhibitior | + | 0.8113 | 81.13% |
| P-glycoprotein inhibitior | - | 0.7917 | 79.17% |
| P-glycoprotein substrate | - | 0.8175 | 81.75% |
| CYP3A4 substrate | + | 0.6699 | 66.99% |
| CYP2C9 substrate | - | 0.6284 | 62.84% |
| CYP2D6 substrate | - | 0.7222 | 72.22% |
| CYP3A4 inhibition | - | 0.8329 | 83.29% |
| CYP2C9 inhibition | - | 0.8249 | 82.49% |
| CYP2C19 inhibition | - | 0.8387 | 83.87% |
| CYP2D6 inhibition | - | 0.9238 | 92.38% |
| CYP1A2 inhibition | - | 0.8748 | 87.48% |
| CYP2C8 inhibition | - | 0.6549 | 65.49% |
| CYP inhibitory promiscuity | - | 0.7424 | 74.24% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6585 | 65.85% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.8609 | 86.09% |
| Skin irritation | - | 0.6309 | 63.09% |
| Skin corrosion | - | 0.9606 | 96.06% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4345 | 43.45% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.7250 | 72.50% |
| skin sensitisation | - | 0.7617 | 76.17% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.8511 | 85.11% |
| Acute Oral Toxicity (c) | III | 0.7194 | 71.94% |
| Estrogen receptor binding | + | 0.8358 | 83.58% |
| Androgen receptor binding | + | 0.6916 | 69.16% |
| Thyroid receptor binding | + | 0.6461 | 64.61% |
| Glucocorticoid receptor binding | + | 0.8115 | 81.15% |
| Aromatase binding | + | 0.6824 | 68.24% |
| PPAR gamma | + | 0.5449 | 54.49% |
| Honey bee toxicity | - | 0.8581 | 85.81% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9686 | 96.86% |
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 | 94.98% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.93% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.23% | 90.17% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.73% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.77% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.24% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.58% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.21% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.16% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.13% | 97.25% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.34% | 96.43% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.23% | 98.95% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.46% | 95.50% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.79% | 94.75% |
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