Crinemodin-rhodoptilometrin bianthrone
| Internal ID | 03073456-4390-43b8-8c27-6ba351cc1c4e |
| Taxonomy | Lignans, neolignans and related compounds |
| IUPAC Name | 1,3,8-trihydroxy-6-propyl-10-[2,4,5-trihydroxy-7-(1-hydroxypropyl)-10-oxo-9H-anthracen-9-yl]-10H-anthracen-9-one |
| SMILES (Canonical) | CCCC1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C5=C(C(=CC(=C5)C(CC)O)O)C(=O)C6=C4C=C(C=C6O)O)C=C(C=C3O)O |
| SMILES (Isomeric) | CCCC1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C5=C(C(=CC(=C5)C(CC)O)O)C(=O)C6=C4C=C(C=C6O)O)C=C(C=C3O)O |
| InChI | InChI=1S/C34H30O9/c1-3-5-14-6-18-27(20-10-16(35)12-25(40)31(20)33(42)29(18)23(38)7-14)28-19-8-15(22(37)4-2)9-24(39)30(19)34(43)32-21(28)11-17(36)13-26(32)41/h6-13,22,27-28,35-41H,3-5H2,1-2H3 |
| InChI Key | HNVAUIAUYIAJAJ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C34H30O9 |
| Molecular Weight | 582.60 g/mol |
| Exact Mass | 582.18898253 g/mol |
| Topological Polar Surface Area (TPSA) | 176.00 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 5.37 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 5 |
| crinemodin-rhodoptilometrin bianthrone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9753 | 97.53% |
| Caco-2 | - | 0.7799 | 77.99% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8060 | 80.60% |
| OATP2B1 inhibitior | + | 0.5718 | 57.18% |
| OATP1B1 inhibitior | + | 0.8241 | 82.41% |
| OATP1B3 inhibitior | + | 0.9449 | 94.49% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8624 | 86.24% |
| P-glycoprotein inhibitior | + | 0.6040 | 60.40% |
| P-glycoprotein substrate | - | 0.6562 | 65.62% |
| CYP3A4 substrate | + | 0.5395 | 53.95% |
| CYP2C9 substrate | - | 0.6023 | 60.23% |
| CYP2D6 substrate | - | 0.7772 | 77.72% |
| CYP3A4 inhibition | + | 0.5669 | 56.69% |
| CYP2C9 inhibition | - | 0.5765 | 57.65% |
| CYP2C19 inhibition | - | 0.6866 | 68.66% |
| CYP2D6 inhibition | - | 0.7502 | 75.02% |
| CYP1A2 inhibition | + | 0.6896 | 68.96% |
| CYP2C8 inhibition | - | 0.5693 | 56.93% |
| CYP inhibitory promiscuity | - | 0.5713 | 57.13% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8522 | 85.22% |
| Carcinogenicity (trinary) | Non-required | 0.6567 | 65.67% |
| Eye corrosion | - | 0.9918 | 99.18% |
| Eye irritation | - | 0.8371 | 83.71% |
| Skin irritation | - | 0.7603 | 76.03% |
| Skin corrosion | - | 0.8562 | 85.62% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7823 | 78.23% |
| Micronuclear | - | 0.5841 | 58.41% |
| Hepatotoxicity | + | 0.5555 | 55.55% |
| skin sensitisation | - | 0.8687 | 86.87% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.7296 | 72.96% |
| Acute Oral Toxicity (c) | III | 0.6946 | 69.46% |
| Estrogen receptor binding | + | 0.8192 | 81.92% |
| Androgen receptor binding | + | 0.6930 | 69.30% |
| Thyroid receptor binding | - | 0.5055 | 50.55% |
| Glucocorticoid receptor binding | + | 0.8157 | 81.57% |
| Aromatase binding | - | 0.5360 | 53.60% |
| PPAR gamma | + | 0.7622 | 76.22% |
| Honey bee toxicity | - | 0.8411 | 84.11% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9751 | 97.51% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.31% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.57% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.09% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.63% | 85.14% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 89.70% | 92.68% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.40% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.96% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.81% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.55% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.75% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.16% | 96.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.06% | 94.73% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.53% | 95.89% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 83.57% | 96.12% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.92% | 97.25% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.33% | 98.59% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.15% | 90.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.57% | 100.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.47% | 93.18% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 23425544 |
| LOTUS | LTS0171824 |
| wikiData | Q105031084 |