(3beta,24S)-Lanost-7,9(11)-diene-3,24,25-triol-
| Internal ID | d9c0ed08-58f2-4107-bf10-f1a63f0647c7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 6-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylheptane-2,3-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H50O3/c1-19(9-12-25(32)27(4,5)33)20-13-17-30(8)22-10-11-23-26(2,3)24(31)15-16-28(23,6)21(22)14-18-29(20,30)7/h10,14,19-20,23-25,31-33H,9,11-13,15-18H2,1-8H3 |
| InChI Key | BLTRPNNWBNKAEH-UHFFFAOYSA-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 | 6.10 |
| Atomic LogP (AlogP) | 6.42 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9950 | 99.50% |
| Caco-2 | + | 0.6463 | 64.63% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7145 | 71.45% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8999 | 89.99% |
| OATP1B3 inhibitior | + | 0.9788 | 97.88% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.6558 | 65.58% |
| P-glycoprotein inhibitior | - | 0.5618 | 56.18% |
| P-glycoprotein substrate | - | 0.5186 | 51.86% |
| CYP3A4 substrate | + | 0.6518 | 65.18% |
| CYP2C9 substrate | - | 0.7891 | 78.91% |
| CYP2D6 substrate | - | 0.7876 | 78.76% |
| CYP3A4 inhibition | - | 0.8453 | 84.53% |
| CYP2C9 inhibition | - | 0.8787 | 87.87% |
| CYP2C19 inhibition | - | 0.7546 | 75.46% |
| CYP2D6 inhibition | - | 0.9470 | 94.70% |
| CYP1A2 inhibition | - | 0.9310 | 93.10% |
| CYP2C8 inhibition | - | 0.5646 | 56.46% |
| CYP inhibitory promiscuity | - | 0.7534 | 75.34% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6505 | 65.05% |
| Eye corrosion | - | 0.9930 | 99.30% |
| Eye irritation | - | 0.9584 | 95.84% |
| Skin irritation | + | 0.5583 | 55.83% |
| Skin corrosion | - | 0.9440 | 94.40% |
| Ames mutagenesis | - | 0.8081 | 80.81% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7545 | 75.45% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.6058 | 60.58% |
| skin sensitisation | - | 0.6343 | 63.43% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.7643 | 76.43% |
| Acute Oral Toxicity (c) | III | 0.4903 | 49.03% |
| Estrogen receptor binding | + | 0.7464 | 74.64% |
| Androgen receptor binding | + | 0.7238 | 72.38% |
| Thyroid receptor binding | + | 0.7745 | 77.45% |
| Glucocorticoid receptor binding | + | 0.7879 | 78.79% |
| Aromatase binding | + | 0.6624 | 66.24% |
| PPAR gamma | + | 0.5885 | 58.85% |
| Honey bee toxicity | - | 0.7665 | 76.65% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9891 | 98.91% |
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 | 99.14% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.84% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.26% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.74% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.63% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.75% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.68% | 96.61% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.77% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.29% | 94.45% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 86.23% | 98.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.52% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.49% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.66% | 95.89% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.77% | 90.24% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.30% | 95.93% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 80.63% | 99.43% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.30% | 93.31% |
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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| There are no matching plants. |
| PubChem | 78189386 |
| LOTUS | LTS0244730 |
| wikiData | Q104938158 |