(4alpha,5alpha,25S)-4-Methyl-3,11-dioxoergosta-8,24(28)-dien-26-oic acid
| Internal ID | c2cf60ff-40fb-48fc-97fc-26d2751a8a94 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | (2S,6R)-2-methyl-3-methylidene-6-[(4S,5S,10S,13R,14R,17R)-4,10,13-trimethyl-3,11-dioxo-2,4,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H42O4/c1-16(18(3)27(32)33)7-8-17(2)21-11-12-23-20-9-10-22-19(4)24(30)13-14-28(22,5)26(20)25(31)15-29(21,23)6/h17-19,21-23H,1,7-15H2,2-6H3,(H,32,33)/t17-,18+,19+,21-,22+,23+,28+,29-/m1/s1 |
| InChI Key | WTSUWKBKPMVEBO-QNMMDLTMSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C29H42O4 |
| Molecular Weight | 454.60 g/mol |
| Exact Mass | 454.30830982 g/mol |
| Topological Polar Surface Area (TPSA) | 71.40 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 6.40 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| 163597-24-8 |
| anticin A |
| CHEBI:70311 |
| (2S,6R)-2-methyl-3-methylidene-6-[(4S,5S,10S,13R,14R,17R)-4,10,13-trimethyl-3,11-dioxo-2,4,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid |
| CHEMBL388526 |
| DTXSID20659014 |
| Q27138653 |
| (4alpha,5alpha,25S)-4-Methyl-3,11-dioxoergosta-8,24(28)-dien-26-oic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9875 | 98.75% |
| Caco-2 | - | 0.5264 | 52.64% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7798 | 77.98% |
| OATP2B1 inhibitior | - | 0.7144 | 71.44% |
| OATP1B1 inhibitior | + | 0.8427 | 84.27% |
| OATP1B3 inhibitior | - | 0.2826 | 28.26% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.6021 | 60.21% |
| BSEP inhibitior | + | 0.7323 | 73.23% |
| P-glycoprotein inhibitior | + | 0.6548 | 65.48% |
| P-glycoprotein substrate | - | 0.7928 | 79.28% |
| CYP3A4 substrate | + | 0.6816 | 68.16% |
| CYP2C9 substrate | - | 0.8078 | 80.78% |
| CYP2D6 substrate | - | 0.9114 | 91.14% |
| CYP3A4 inhibition | - | 0.7377 | 73.77% |
| CYP2C9 inhibition | - | 0.9353 | 93.53% |
| CYP2C19 inhibition | - | 0.9460 | 94.60% |
| CYP2D6 inhibition | - | 0.9508 | 95.08% |
| CYP1A2 inhibition | - | 0.7469 | 74.69% |
| CYP2C8 inhibition | - | 0.6426 | 64.26% |
| CYP inhibitory promiscuity | - | 0.9122 | 91.22% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6768 | 67.68% |
| Eye corrosion | - | 0.9948 | 99.48% |
| Eye irritation | - | 0.9318 | 93.18% |
| Skin irritation | + | 0.7505 | 75.05% |
| Skin corrosion | - | 0.9468 | 94.68% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4238 | 42.38% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5169 | 51.69% |
| skin sensitisation | - | 0.7510 | 75.10% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.8137 | 81.37% |
| Acute Oral Toxicity (c) | III | 0.8405 | 84.05% |
| Estrogen receptor binding | + | 0.8006 | 80.06% |
| Androgen receptor binding | + | 0.7515 | 75.15% |
| Thyroid receptor binding | + | 0.6444 | 64.44% |
| Glucocorticoid receptor binding | + | 0.8299 | 82.99% |
| Aromatase binding | + | 0.6898 | 68.98% |
| PPAR gamma | + | 0.5624 | 56.24% |
| Honey bee toxicity | - | 0.7790 | 77.90% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7224 | 72.24% |
| 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 |
|---|---|---|---|---|
| CHEMBL4072 | P07858 | Cathepsin B | 98.20% | 93.67% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.40% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.80% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.58% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.84% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.36% | 91.11% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.19% | 93.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.46% | 93.04% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.17% | 97.09% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 85.74% | 98.10% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.28% | 91.19% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.94% | 96.47% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.83% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.58% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.47% | 96.77% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.31% | 96.61% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.90% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.85% | 99.23% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.66% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.85% | 95.89% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.48% | 97.79% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.36% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.71% | 93.56% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.57% | 98.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44424392 |
| LOTUS | LTS0192655 |
| wikiData | Q27138653 |