Isocitreohybridone G
| Internal ID | 10b915fb-9196-44cb-93e4-f28457597a3e |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters |
| IUPAC Name | methyl (3S,8S,10S,13R,14R)-3-acetyloxy-10-formyl-17-methoxy-4,4,8,12,13,16-hexamethyl-15-oxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H40O7/c1-16-14-20-26(6,29(24(33)35-9)22(32)17(2)23(34-8)27(16,29)7)12-10-19-25(4,5)21(36-18(3)31)11-13-28(19,20)15-30/h14-15,19-21H,10-13H2,1-9H3/t19?,20?,21-,26-,27-,28-,29+/m0/s1 |
| InChI Key | CNHGMYPMGVRIPR-ABHNNFMNSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H40O7 |
| Molecular Weight | 500.60 g/mol |
| Exact Mass | 500.27740361 g/mol |
| Topological Polar Surface Area (TPSA) | 96.00 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 4.58 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| methyl (3S,8S,10S,13R,14R)-3-acetyloxy-10-formyl-17-methoxy-4,4,8,12,13,16-hexamethyl-15-oxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta(a)phenanthrene-14-carboxylate |
| methyl (3S,8S,10S,13R,14R)-3-acetyloxy-10-formyl-17-methoxy-4,4,8,12,13,16-hexamethyl-15-oxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate |
| RefChem:149188 |
| CHEBI:207811 |
| methyl (3S,8S,10S,13R,14R)-3-acetyloxy-10-ormyl-17-methoxy-4,4,8,12,13,16-hexamethyl-15-oxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9947 | 99.47% |
| Caco-2 | - | 0.5512 | 55.12% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8037 | 80.37% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7834 | 78.34% |
| OATP1B3 inhibitior | + | 0.9150 | 91.50% |
| MATE1 inhibitior | + | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9536 | 95.36% |
| P-glycoprotein inhibitior | + | 0.7927 | 79.27% |
| P-glycoprotein substrate | - | 0.5919 | 59.19% |
| CYP3A4 substrate | + | 0.7036 | 70.36% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8883 | 88.83% |
| CYP3A4 inhibition | - | 0.7797 | 77.97% |
| CYP2C9 inhibition | - | 0.7797 | 77.97% |
| CYP2C19 inhibition | - | 0.8339 | 83.39% |
| CYP2D6 inhibition | - | 0.9702 | 97.02% |
| CYP1A2 inhibition | - | 0.8193 | 81.93% |
| CYP2C8 inhibition | + | 0.6403 | 64.03% |
| CYP inhibitory promiscuity | - | 0.8895 | 88.95% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9320 | 93.20% |
| Carcinogenicity (trinary) | Non-required | 0.5915 | 59.15% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.8796 | 87.96% |
| Skin irritation | - | 0.5207 | 52.07% |
| Skin corrosion | - | 0.9646 | 96.46% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7792 | 77.92% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.5209 | 52.09% |
| skin sensitisation | - | 0.7004 | 70.04% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.7947 | 79.47% |
| Acute Oral Toxicity (c) | I | 0.3274 | 32.74% |
| Estrogen receptor binding | + | 0.8364 | 83.64% |
| Androgen receptor binding | + | 0.7078 | 70.78% |
| Thyroid receptor binding | + | 0.7504 | 75.04% |
| Glucocorticoid receptor binding | + | 0.8389 | 83.89% |
| Aromatase binding | + | 0.7583 | 75.83% |
| PPAR gamma | + | 0.7098 | 70.98% |
| Honey bee toxicity | - | 0.7693 | 76.93% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9969 | 99.69% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.66% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.22% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.13% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.29% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.13% | 94.75% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.80% | 91.07% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.11% | 91.19% |
| CHEMBL4072 | P07858 | Cathepsin B | 86.39% | 93.67% |
| CHEMBL5028 | O14672 | ADAM10 | 85.26% | 97.50% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 83.30% | 95.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.84% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.36% | 97.14% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.34% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.38% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139588121 |
| LOTUS | LTS0231450 |
| wikiData | Q105102873 |