3beta-Hydroxylanosta-8,24-dien-21-al
| Internal ID | 2df3540c-a982-4ede-a3ff-d1202fbd1a4f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 2-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methylhept-5-enal |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H48O2/c1-20(2)9-8-10-21(19-31)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h9,19,21-22,25-26,32H,8,10-18H2,1-7H3 |
| InChI Key | BDXXTCGLJBYHHM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H48O2 |
| Molecular Weight | 440.70 g/mol |
| Exact Mass | 440.365430770 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 7.40 |
| Atomic LogP (AlogP) | 7.66 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6676 | 66.76% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7532 | 75.32% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8262 | 82.62% |
| OATP1B3 inhibitior | + | 0.9598 | 95.98% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.9455 | 94.55% |
| P-glycoprotein inhibitior | + | 0.5970 | 59.70% |
| P-glycoprotein substrate | - | 0.7279 | 72.79% |
| CYP3A4 substrate | + | 0.6457 | 64.57% |
| CYP2C9 substrate | - | 0.8285 | 82.85% |
| CYP2D6 substrate | - | 0.7704 | 77.04% |
| CYP3A4 inhibition | - | 0.8812 | 88.12% |
| CYP2C9 inhibition | - | 0.8992 | 89.92% |
| CYP2C19 inhibition | - | 0.7207 | 72.07% |
| CYP2D6 inhibition | - | 0.9541 | 95.41% |
| CYP1A2 inhibition | - | 0.9332 | 93.32% |
| CYP2C8 inhibition | - | 0.6652 | 66.52% |
| CYP inhibitory promiscuity | - | 0.7097 | 70.97% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5654 | 56.54% |
| Eye corrosion | - | 0.9941 | 99.41% |
| Eye irritation | - | 0.9576 | 95.76% |
| Skin irritation | + | 0.6455 | 64.55% |
| Skin corrosion | - | 0.9643 | 96.43% |
| Ames mutagenesis | - | 0.6537 | 65.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3693 | 36.93% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.6289 | 62.89% |
| skin sensitisation | + | 0.5000 | 50.00% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | + | 0.5449 | 54.49% |
| Acute Oral Toxicity (c) | III | 0.8265 | 82.65% |
| Estrogen receptor binding | + | 0.8203 | 82.03% |
| Androgen receptor binding | + | 0.7675 | 76.75% |
| Thyroid receptor binding | + | 0.7940 | 79.40% |
| Glucocorticoid receptor binding | + | 0.8424 | 84.24% |
| Aromatase binding | + | 0.7205 | 72.05% |
| PPAR gamma | + | 0.7104 | 71.04% |
| Honey bee toxicity | - | 0.7313 | 73.13% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9897 | 98.97% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.68% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.26% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.62% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.52% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.83% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.82% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.68% | 90.17% |
| CHEMBL233 | P35372 | Mu opioid receptor | 86.44% | 97.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.98% | 97.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.12% | 95.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.09% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.95% | 96.43% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.19% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 75051080 |
| LOTUS | LTS0017307 |
| wikiData | Q104932408 |