Griseorhodin D1/D2
| Internal ID | 37553cf1-fa7a-4e54-b45c-e1e9cf676dd9 |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives |
| IUPAC Name | (13R)-13-[(13S)-2-carboxy-1,7,9,11-tetrahydroxy-8-oxo-3-(2-oxopropyl)-6,13-dihydro-5H-benzo[a]tetracen-13-yl]-1,7,9,11-tetrahydroxy-8-oxo-3-(2-oxopropyl)-6,13-dihydro-5H-benzo[a]tetracene-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C52H38O16/c1-17(53)7-21-9-19-3-5-25-27(35(19)47(61)37(21)51(65)66)15-31-39(29-11-23(55)13-33(57)41(29)49(63)43(31)45(25)59)40-30-12-24(56)14-34(58)42(30)50(64)44-32(40)16-28-26(46(44)60)6-4-20-10-22(8-18(2)54)38(52(67)68)48(62)36(20)28/h9-16,39-40,55-62H,3-8H2,1-2H3,(H,65,66)(H,67,68)/t39-,40+ |
| InChI Key | HTSWORYRFFMQSU-LQDDJWCHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C52H38O16 |
| Molecular Weight | 918.80 g/mol |
| Exact Mass | 918.21598512 g/mol |
| Topological Polar Surface Area (TPSA) | 305.00 Ų |
| XlogP | 7.60 |
| Atomic LogP (AlogP) | 6.57 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 7 |
| CHEMBL3310033 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9341 | 93.41% |
| Caco-2 | - | 0.8658 | 86.58% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8817 | 88.17% |
| OATP2B1 inhibitior | + | 0.7166 | 71.66% |
| OATP1B1 inhibitior | + | 0.8881 | 88.81% |
| OATP1B3 inhibitior | + | 0.8905 | 89.05% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8537 | 85.37% |
| BSEP inhibitior | + | 0.9017 | 90.17% |
| P-glycoprotein inhibitior | + | 0.7605 | 76.05% |
| P-glycoprotein substrate | - | 0.5598 | 55.98% |
| CYP3A4 substrate | + | 0.6028 | 60.28% |
| CYP2C9 substrate | + | 0.6107 | 61.07% |
| CYP2D6 substrate | - | 0.8753 | 87.53% |
| CYP3A4 inhibition | - | 0.8059 | 80.59% |
| CYP2C9 inhibition | - | 0.7337 | 73.37% |
| CYP2C19 inhibition | - | 0.8772 | 87.72% |
| CYP2D6 inhibition | - | 0.9028 | 90.28% |
| CYP1A2 inhibition | + | 0.5469 | 54.69% |
| CYP2C8 inhibition | + | 0.6641 | 66.41% |
| CYP inhibitory promiscuity | - | 0.8534 | 85.34% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8954 | 89.54% |
| Carcinogenicity (trinary) | Non-required | 0.6894 | 68.94% |
| Eye corrosion | - | 0.9944 | 99.44% |
| Eye irritation | - | 0.8900 | 89.00% |
| Skin irritation | - | 0.7574 | 75.74% |
| Skin corrosion | - | 0.8868 | 88.68% |
| Ames mutagenesis | - | 0.5137 | 51.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8691 | 86.91% |
| Micronuclear | - | 0.5841 | 58.41% |
| Hepatotoxicity | + | 0.7875 | 78.75% |
| skin sensitisation | - | 0.8936 | 89.36% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.6222 | 62.22% |
| Acute Oral Toxicity (c) | III | 0.3784 | 37.84% |
| Estrogen receptor binding | + | 0.7582 | 75.82% |
| Androgen receptor binding | + | 0.7132 | 71.32% |
| Thyroid receptor binding | + | 0.5426 | 54.26% |
| Glucocorticoid receptor binding | + | 0.6750 | 67.50% |
| Aromatase binding | + | 0.5383 | 53.83% |
| PPAR gamma | + | 0.7168 | 71.68% |
| Honey bee toxicity | - | 0.8550 | 85.50% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9961 | 99.61% |
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 | 99.57% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.15% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.24% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 94.18% | 96.38% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 93.19% | 93.40% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.86% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.23% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.38% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.59% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.30% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.71% | 91.19% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.44% | 93.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.27% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.50% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.41% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.42% | 100.00% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 81.47% | 92.68% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 81.19% | 80.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.05% | 95.89% |
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 | 118706243 |
| LOTUS | LTS0216139 |
| wikiData | Q77377622 |