Phomoarcherin C
| Internal ID | ca39da06-39c5-41f7-b5f1-693efe225d9d |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflavans > Isoflavanols |
| IUPAC Name | (4aR,6aS,12aR,12bS)-11-hydroxy-4,4,6a,9,12b-pentamethyl-3-oxo-2,4a,5,6,12,12a-hexahydro-1H-benzo[a]xanthene-8-carbaldehyde |
| SMILES (Canonical) | CC1=CC(=C2CC3C4(CCC(=O)C(C4CCC3(OC2=C1C=O)C)(C)C)C)O |
| SMILES (Isomeric) | CC1=CC(=C2C[C@@H]3[C@]4(CCC(=O)C([C@@H]4CC[C@@]3(OC2=C1C=O)C)(C)C)C)O |
| InChI | InChI=1S/C23H30O4/c1-13-10-16(25)14-11-18-22(4)8-7-19(26)21(2,3)17(22)6-9-23(18,5)27-20(14)15(13)12-24/h10,12,17-18,25H,6-9,11H2,1-5H3/t17-,18+,22-,23-/m0/s1 |
| InChI Key | JDDYDTDIIFQNAG-WKZKVMAPSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C23H30O4 |
| Molecular Weight | 370.50 g/mol |
| Exact Mass | 370.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 4.63 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| CHEBI:67847 |
| CHEMBL1773757 |
| Q27136323 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9911 | 99.11% |
| Caco-2 | + | 0.8131 | 81.31% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8548 | 85.48% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8421 | 84.21% |
| OATP1B3 inhibitior | + | 0.9285 | 92.85% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.8648 | 86.48% |
| P-glycoprotein inhibitior | - | 0.4722 | 47.22% |
| P-glycoprotein substrate | - | 0.7682 | 76.82% |
| CYP3A4 substrate | + | 0.6120 | 61.20% |
| CYP2C9 substrate | + | 0.5918 | 59.18% |
| CYP2D6 substrate | - | 0.7846 | 78.46% |
| CYP3A4 inhibition | - | 0.7127 | 71.27% |
| CYP2C9 inhibition | - | 0.8477 | 84.77% |
| CYP2C19 inhibition | - | 0.8918 | 89.18% |
| CYP2D6 inhibition | - | 0.9539 | 95.39% |
| CYP1A2 inhibition | + | 0.6501 | 65.01% |
| CYP2C8 inhibition | + | 0.5604 | 56.04% |
| CYP inhibitory promiscuity | - | 0.9733 | 97.33% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.7397 | 73.97% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.8654 | 86.54% |
| Skin irritation | - | 0.6923 | 69.23% |
| Skin corrosion | - | 0.9222 | 92.22% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8145 | 81.45% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.6198 | 61.98% |
| skin sensitisation | - | 0.8570 | 85.70% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.5909 | 59.09% |
| Acute Oral Toxicity (c) | III | 0.6430 | 64.30% |
| Estrogen receptor binding | + | 0.8768 | 87.68% |
| Androgen receptor binding | + | 0.6221 | 62.21% |
| Thyroid receptor binding | + | 0.7298 | 72.98% |
| Glucocorticoid receptor binding | + | 0.9232 | 92.32% |
| Aromatase binding | + | 0.7484 | 74.84% |
| PPAR gamma | + | 0.8024 | 80.24% |
| Honey bee toxicity | - | 0.8808 | 88.08% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9894 | 98.94% |
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 |
|---|---|---|---|---|
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 98.62% | 93.40% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.19% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.31% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.21% | 92.94% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 90.52% | 98.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.17% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.36% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.88% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.28% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.49% | 86.33% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 84.95% | 85.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.52% | 95.89% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 82.65% | 95.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.62% | 99.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.85% | 93.03% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.09% | 85.30% |
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 | 52952105 |
| LOTUS | LTS0270480 |
| wikiData | Q27136323 |