(S)-9,10,12,13,14,14a,15,16-Octahydro-2,3,6-trimethoxyphenanthro(9,10-g)pyrrolo(1,2-b)isoquinoline
| Internal ID | 01cef6b0-002f-4c6a-a3e7-1022c85524c2 |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives |
| IUPAC Name | (22S)-4,5,10-trimethoxy-18-azahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1(14),2,4,6,8(13),9,11,16(24)-octaene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H29NO3/c1-29-19-6-7-20-21-11-17-15-28-8-4-5-18(28)9-16(17)10-22(21)24-13-26(30-2)27(31-3)14-25(24)23(20)12-19/h6-7,12-14,18H,4-5,8-11,15H2,1-3H3/t18-/m0/s1 |
| InChI Key | ABHZNXWGGBGWCA-SFHVURJKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H29NO3 |
| Molecular Weight | 415.50 g/mol |
| Exact Mass | 415.21474379 g/mol |
| Topological Polar Surface Area (TPSA) | 30.90 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 5.28 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| (S)-9,10,12,13,14,14a,15,16-Octahydro-2,3,6-trimethoxyphenanthro(9,10-g)pyrrolo(1,2-b)isoquinoline |
| DTXSID00913949 |
| Phenanthro(9,10-g)pyrrolo(1,2-b)isoquinoline, 9,10,12,13,14,14a,15,16-octahydro-2,3,6-trimethoxy-, (S)- |
| 2,3,6-Trimethoxy-9,10,12,13,14,14a,15,16-octahydrophenanthro[9,10-g]pyrrolo[1,2-b]isoquinoline |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9929 | 99.29% |
| Caco-2 | + | 0.8350 | 83.50% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8086 | 80.86% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8912 | 89.12% |
| OATP1B3 inhibitior | + | 0.9516 | 95.16% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | + | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9906 | 99.06% |
| P-glycoprotein inhibitior | + | 0.8970 | 89.70% |
| P-glycoprotein substrate | + | 0.6947 | 69.47% |
| CYP3A4 substrate | + | 0.5991 | 59.91% |
| CYP2C9 substrate | + | 0.7887 | 78.87% |
| CYP2D6 substrate | + | 0.8409 | 84.09% |
| CYP3A4 inhibition | - | 0.7200 | 72.00% |
| CYP2C9 inhibition | - | 0.7948 | 79.48% |
| CYP2C19 inhibition | - | 0.7364 | 73.64% |
| CYP2D6 inhibition | + | 0.8701 | 87.01% |
| CYP1A2 inhibition | + | 0.6184 | 61.84% |
| CYP2C8 inhibition | + | 0.4599 | 45.99% |
| CYP inhibitory promiscuity | + | 0.6449 | 64.49% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5880 | 58.80% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.9403 | 94.03% |
| Skin irritation | - | 0.7641 | 76.41% |
| Skin corrosion | - | 0.9371 | 93.71% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9482 | 94.82% |
| Micronuclear | - | 0.5000 | 50.00% |
| Hepatotoxicity | + | 0.6534 | 65.34% |
| skin sensitisation | - | 0.8488 | 84.88% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.7427 | 74.27% |
| Acute Oral Toxicity (c) | II | 0.6673 | 66.73% |
| Estrogen receptor binding | + | 0.7222 | 72.22% |
| Androgen receptor binding | + | 0.6757 | 67.57% |
| Thyroid receptor binding | + | 0.7520 | 75.20% |
| Glucocorticoid receptor binding | + | 0.7881 | 78.81% |
| Aromatase binding | + | 0.7487 | 74.87% |
| PPAR gamma | - | 0.5411 | 54.11% |
| Honey bee toxicity | - | 0.8668 | 86.68% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.7700 | 77.00% |
| Fish aquatic toxicity | + | 0.9026 | 90.26% |
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 |
|---|---|---|---|---|
| CHEMBL3438 | Q05513 | Protein kinase C zeta | 96.50% | 88.48% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 95.95% | 95.89% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 95.41% | 99.18% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 94.96% | 92.94% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 94.91% | 89.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.58% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 93.55% | 98.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.48% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.39% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.74% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.10% | 90.00% |
| CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 91.03% | 90.95% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 89.09% | 95.12% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.41% | 86.33% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 87.17% | 100.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 86.37% | 93.31% |
| CHEMBL264 | Q9Y5N1 | Histamine H3 receptor | 86.21% | 91.43% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.07% | 98.95% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 85.21% | 97.53% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 84.94% | 92.67% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.09% | 91.03% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.08% | 91.49% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.43% | 97.14% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.11% | 93.99% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.93% | 94.45% |
| CHEMBL4247 | Q9UM73 | ALK tyrosine kinase receptor | 81.59% | 96.86% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 81.16% | 96.47% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.09% | 94.00% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 81.08% | 91.79% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.04% | 96.43% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.77% | 96.00% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 80.69% | 92.38% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.41% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 130342 |
| LOTUS | LTS0057130 |
| wikiData | Q82884680 |