(1R)-1,6,7-trimethoxy-9-phenyl-8-[(4S)-1,4,9-trimethoxy-3-phenyl-5,6-dihydro-4H-phenalen-2-yl]-2,3-dihydro-1H-phenalene
| Internal ID | a99e3b0e-ec32-4c12-8ad4-c97da110ef96 |
| Taxonomy | Benzenoids > Naphthalenes > Phenylnaphthalenes |
| IUPAC Name | (1R)-1,6,7-trimethoxy-9-phenyl-8-[(4S)-1,4,9-trimethoxy-3-phenyl-5,6-dihydro-4H-phenalen-2-yl]-2,3-dihydro-1H-phenalene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C44H42O6/c1-45-29-21-17-27-19-23-31(47-3)39-33(27)37(29)35(25-13-9-7-10-14-25)41(43(39)49-5)42-36(26-15-11-8-12-16-26)38-30(46-2)22-18-28-20-24-32(48-4)40(34(28)38)44(42)50-6/h7-16,19-20,23-24,29-30H,17-18,21-22H2,1-6H3/t29-,30+ |
| InChI Key | BCRCWMAFWGAHCT-RNPORBBMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C44H42O6 |
| Molecular Weight | 666.80 g/mol |
| Exact Mass | 666.29813906 g/mol |
| Topological Polar Surface Area (TPSA) | 55.40 Ų |
| XlogP | 9.30 |
| Atomic LogP (AlogP) | 10.30 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of (1R)-1,6,7-trimethoxy-9-phenyl-8-[(4S)-1,4,9-trimethoxy-3-phenyl-5,6-dihydro-4H-phenalen-2-yl]-2,3-dihydro-1H-phenalene](https://plantaedb.com/storage/docs/compounds/2023/11/1b5d0e90-83de-11ee-be4f-31fb38c0c7cb.jpg "2D Structure of (1R)-1,6,7-trimethoxy-9-phenyl-8-[(4S)-1,4,9-trimethoxy-3-phenyl-5,6-dihydro-4H-phenalen-2-yl]-2,3-dihydro-1H-phenalene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6029 | 60.29% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7389 | 73.89% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9386 | 93.86% |
| OATP1B3 inhibitior | + | 0.9687 | 96.87% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9966 | 99.66% |
| P-glycoprotein inhibitior | + | 0.9658 | 96.58% |
| P-glycoprotein substrate | - | 0.7290 | 72.90% |
| CYP3A4 substrate | + | 0.5693 | 56.93% |
| CYP2C9 substrate | - | 0.8090 | 80.90% |
| CYP2D6 substrate | + | 0.5732 | 57.32% |
| CYP3A4 inhibition | - | 0.6968 | 69.68% |
| CYP2C9 inhibition | - | 0.8060 | 80.60% |
| CYP2C19 inhibition | - | 0.6525 | 65.25% |
| CYP2D6 inhibition | - | 0.9594 | 95.94% |
| CYP1A2 inhibition | + | 0.8104 | 81.04% |
| CYP2C8 inhibition | + | 0.7693 | 76.93% |
| CYP inhibitory promiscuity | + | 0.5822 | 58.22% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7542 | 75.42% |
| Carcinogenicity (trinary) | Non-required | 0.5520 | 55.20% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | - | 0.8981 | 89.81% |
| Skin irritation | - | 0.7612 | 76.12% |
| Skin corrosion | - | 0.9567 | 95.67% |
| Ames mutagenesis | + | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9746 | 97.46% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.9230 | 92.30% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.7265 | 72.65% |
| Acute Oral Toxicity (c) | III | 0.6445 | 64.45% |
| Estrogen receptor binding | + | 0.7522 | 75.22% |
| Androgen receptor binding | + | 0.8941 | 89.41% |
| Thyroid receptor binding | + | 0.6774 | 67.74% |
| Glucocorticoid receptor binding | + | 0.8468 | 84.68% |
| Aromatase binding | - | 0.4948 | 49.48% |
| PPAR gamma | + | 0.6482 | 64.82% |
| Honey bee toxicity | - | 0.8241 | 82.41% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.8500 | 85.00% |
| Fish aquatic toxicity | + | 0.9660 | 96.60% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.14% | 96.09% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 94.05% | 94.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.76% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.27% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.49% | 98.95% |
| CHEMBL240 | Q12809 | HERG | 88.34% | 89.76% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 87.17% | 91.79% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.92% | 86.33% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.45% | 93.99% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.25% | 97.14% |
| CHEMBL2083 | P15090 | Fatty acid binding protein adipocyte | 83.21% | 95.71% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.36% | 94.08% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.67% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163186336 |
| LOTUS | LTS0121540 |
| wikiData | Q104923591 |