3alpha-Acetoxy-24-methylene 23-oxylanost-8-en-26-oic ester
| Internal ID | 7afae9a4-d979-4244-8261-a906dc489c4c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | methyl (6R)-6-[(3R,5R,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylidene-4-oxoheptanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H52O5/c1-20(19-27(36)21(2)22(3)30(37)38-10)24-13-17-34(9)26-11-12-28-31(5,6)29(39-23(4)35)15-16-32(28,7)25(26)14-18-33(24,34)8/h20,22,24,28-29H,2,11-19H2,1,3-10H3/t20-,22?,24-,28+,29-,32-,33-,34+/m1/s1 |
| InChI Key | AQIVEFDWKFGQPV-XWKSPRTMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C34H52O5 |
| Molecular Weight | 540.80 g/mol |
| Exact Mass | 540.38147475 g/mol |
| Topological Polar Surface Area (TPSA) | 69.70 Ų |
| XlogP | 7.60 |
| Atomic LogP (AlogP) | 7.63 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| methyl (6R)-6-[(3R,5R,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylidene-4-oxoheptanoate |
| methyl (6R)-6-((3R,5R,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-17-yl)-2-methyl-3-methylidene-4-oxoheptanoate |
| RefChem:95579 |
| CHEBI:200666 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9943 | 99.43% |
| Caco-2 | - | 0.7427 | 74.27% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8105 | 81.05% |
| OATP2B1 inhibitior | - | 0.5736 | 57.36% |
| OATP1B1 inhibitior | - | 0.3758 | 37.58% |
| OATP1B3 inhibitior | - | 0.4695 | 46.95% |
| MATE1 inhibitior | + | 0.6200 | 62.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9435 | 94.35% |
| P-glycoprotein inhibitior | + | 0.7590 | 75.90% |
| P-glycoprotein substrate | - | 0.5626 | 56.26% |
| CYP3A4 substrate | + | 0.6975 | 69.75% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8876 | 88.76% |
| CYP3A4 inhibition | - | 0.6823 | 68.23% |
| CYP2C9 inhibition | - | 0.7974 | 79.74% |
| CYP2C19 inhibition | - | 0.8124 | 81.24% |
| CYP2D6 inhibition | - | 0.9573 | 95.73% |
| CYP1A2 inhibition | - | 0.9031 | 90.31% |
| CYP2C8 inhibition | + | 0.6051 | 60.51% |
| CYP inhibitory promiscuity | - | 0.8026 | 80.26% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9420 | 94.20% |
| Carcinogenicity (trinary) | Non-required | 0.6670 | 66.70% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.9024 | 90.24% |
| Skin irritation | - | 0.5467 | 54.67% |
| Skin corrosion | - | 0.9702 | 97.02% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6935 | 69.35% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.6875 | 68.75% |
| skin sensitisation | - | 0.7142 | 71.42% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.5873 | 58.73% |
| Acute Oral Toxicity (c) | III | 0.8047 | 80.47% |
| Estrogen receptor binding | + | 0.7144 | 71.44% |
| Androgen receptor binding | + | 0.7740 | 77.40% |
| Thyroid receptor binding | + | 0.5918 | 59.18% |
| Glucocorticoid receptor binding | + | 0.7915 | 79.15% |
| Aromatase binding | + | 0.7375 | 73.75% |
| PPAR gamma | + | 0.6454 | 64.54% |
| Honey bee toxicity | - | 0.6877 | 68.77% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 97.61% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.62% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.45% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.08% | 98.95% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 94.30% | 95.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.62% | 91.19% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 88.02% | 94.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.48% | 90.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.81% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.80% | 95.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.02% | 91.24% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.48% | 99.17% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 82.17% | 95.71% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.12% | 91.07% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.62% | 92.62% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.59% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.38% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.35% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.26% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 81.05% | 97.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.51% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139584099 |
| LOTUS | LTS0255622 |
| wikiData | Q77279624 |