4-(Hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,7,9-triol
| Internal ID | ab098bcc-1e1f-49d3-9753-abde98270a7b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,7,9-triol |
| SMILES (Canonical) | CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(C(CC2(C(C1)O)C)O)C)C)(C)CO)O)C)C |
| SMILES (Isomeric) | CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(C(CC2(C(C1)O)C)O)C)C)(C)CO)O)C)C |
| InChI | InChI=1S/C30H50O4/c1-25(2)14-19-18-8-9-21-26(3)12-11-22(32)28(5,17-31)20(26)10-13-29(21,6)30(18,7)24(34)16-27(19,4)23(33)15-25/h8,19-24,31-34H,9-17H2,1-7H3 |
| InChI Key | GZDLRLDMFDZLOH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H50O4 |
| Molecular Weight | 474.70 g/mol |
| Exact Mass | 474.37091007 g/mol |
| Topological Polar Surface Area (TPSA) | 80.90 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 5.08 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9868 | 98.68% |
| Caco-2 | - | 0.5517 | 55.17% |
| Blood Brain Barrier | + | 0.6635 | 66.35% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6511 | 65.11% |
| OATP2B1 inhibitior | - | 0.8595 | 85.95% |
| OATP1B1 inhibitior | + | 0.9219 | 92.19% |
| OATP1B3 inhibitior | - | 0.2178 | 21.78% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5809 | 58.09% |
| BSEP inhibitior | + | 0.6467 | 64.67% |
| P-glycoprotein inhibitior | - | 0.7963 | 79.63% |
| P-glycoprotein substrate | - | 0.7102 | 71.02% |
| CYP3A4 substrate | + | 0.6484 | 64.84% |
| CYP2C9 substrate | - | 0.6284 | 62.84% |
| CYP2D6 substrate | - | 0.7222 | 72.22% |
| CYP3A4 inhibition | - | 0.7913 | 79.13% |
| CYP2C9 inhibition | - | 0.8678 | 86.78% |
| CYP2C19 inhibition | - | 0.8817 | 88.17% |
| CYP2D6 inhibition | - | 0.9315 | 93.15% |
| CYP1A2 inhibition | - | 0.8860 | 88.60% |
| CYP2C8 inhibition | - | 0.6215 | 62.15% |
| CYP inhibitory promiscuity | - | 0.8046 | 80.46% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.7203 | 72.03% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | - | 0.9316 | 93.16% |
| Skin irritation | - | 0.5998 | 59.98% |
| Skin corrosion | - | 0.9605 | 96.05% |
| Ames mutagenesis | - | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6772 | 67.72% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.7084 | 70.84% |
| skin sensitisation | - | 0.8023 | 80.23% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.4500 | 45.00% |
| Acute Oral Toxicity (c) | III | 0.7370 | 73.70% |
| Estrogen receptor binding | + | 0.8021 | 80.21% |
| Androgen receptor binding | + | 0.7309 | 73.09% |
| Thyroid receptor binding | + | 0.5678 | 56.78% |
| Glucocorticoid receptor binding | + | 0.7611 | 76.11% |
| Aromatase binding | + | 0.7092 | 70.92% |
| PPAR gamma | + | 0.5375 | 53.75% |
| Honey bee toxicity | - | 0.9302 | 93.02% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9741 | 97.41% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.87% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.56% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.81% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.35% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.16% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.06% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.83% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.06% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.57% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.11% | 95.56% |
| CHEMBL2916 | O14746 | Telomerase reverse transcriptase | 82.43% | 90.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.65% | 82.69% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.33% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163012719 |
| LOTUS | LTS0245984 |
| wikiData | Q104167620 |